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Butanoic anhydride

ChemSpider ID: 7510
Molecular Formula: C₈H₁₄O₃
Average mass: 158.195007 Da
Monoisotopic mass: 158.094299 Da
Systematic name

Butanoic anhydride
SMILES and InChIs

SMILES:

O=C(OC(=O)CCC)CCC Copied

Std. InChI:

InChI=1S/C8H14O3/c1-3-5-7(9)11-8(10)6-4-2/h3-6H2,1-2H3 Copied

Std. InChIKey:

YHASWHZGWUONAO-UHFFFAOYSA-N Copied
Cite this record
CSID:7510, http://www.chemspider.com/Chemical-Structure.7510.html (accessed 18:48, May 24, 2013) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Butanoic anhydride [ACD/IUPAC Name]

106-31-0 [RN]

1099474

203-383-4 [EINECS]

3249-68-1 [RN]

4-02-00-00802 (Beilstein Handbook Reference) [Beilstein]

86977-44-8 [RN]

Anhydrid kyseliny maselne [Czech]

butanoic acid 1-oxobutyl ester

Butanoic acid, anhydride

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

19270_FLUKA [DBID]

B103551_ALDRICH [DBID]

BRN 1099474 [DBID]

Caswell No. 132A [DBID]

EPA Pesticide Chemical Code 077705 [DBID]

HSDB 5369 [DBID]

NCGC00091001-01 [DBID]

UN2739 [DBID]

W527211_ALDRICH [DBID]

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Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-75 deg C (-75 °C) Alfa Aesar
Experimental Boiling Point:

198-199 deg C (198-199 °C) Alfa Aesar

Experimental Flash Point:

88 deg C (88 °C) Alfa Aesar

(Colorless, Liquid) Alfa Aesar

Experimental Refraction Index:

1.413 Alfa Aesar

Predicted Physico-chemical Properties

Predicted Melting Point:

-75--66 deg C (-75--66 °C) J and K Scientific

-73 deg C (-73 °C) J and K Scientific

Miscellaneous
- Safety:
  
  DANGER: CORROSIVE, burns skin and eyes Alfa Aesar

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	1.879	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	1.88	ACD/LogD (pH 7.4):	1.88
ACD/BCF (pH 5.5):	15.78	ACD/BCF (pH 7.4):	15.78
ACD/KOC (pH 5.5):	250.72	ACD/KOC (pH 7.4):	250.72
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	43.37 Å²
Index of Refraction:	1.421	Molar Refractivity:	40.916 cm³
Molar Volume:	161.191 cm³	Polarizability:	16.22 10^-24cm³
Surface Tension:	30.9610004425049 dyne/cm	Density:	0.981 g/cm³
Flash Point:	87.778 °C	Enthalpy of Vaporization:	43.448 kJ/mol
Boiling Point:	198.279 °C at 760 mmHg	Vapour Pressure:	0.363000005483627 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.361  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -75 deg C
    BP  (exp database):  200 deg C
    VP  (exp database):  2.83E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4561
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6446.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -2.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6722
   Biowin2 (Non-Linear Model)     :   0.6818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8496  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4400
   Biowin6 (MITI Non-Linear Model):   0.4293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7809
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  37.7 Pa (0.283 mm Hg)
  Log Koa (Koawin est  ): 3.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E-008 
       Octanol/air (Koa) model:  1.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.87E-006 
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  1.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3445 E-12 cm3/molecule-sec
      Half-Life =     3.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    38.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.62E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.679  minutes
  Kb Half-Life at pH 7:      16.789  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.368 (BCF = 2.333)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.000111 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.918  hours
    Half-Life from Model Lake :      191.8  hours   (7.993 days)

 Removal In Wastewater Treatment:
    Total removal:               7.21  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                5.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.1            76.8         1000       
   Water     39.2            360          1000       
   Soil      50.6            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 281 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.06
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00

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Butanoic anhydride

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Std. InChI:

Std. InChIKey:

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Butanoic anhydride

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