ChemSpider | Methyl propanoate

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

Data supplied by datasources and users.

experimental physchem properties
- Melting Point: -88 °C
  - units: deg C
- Melting Point: -88 °C
  - units: deg C
- Melting Point: -88
- Melting Point: -88 C
  - units:
- Boiling Point: 78-80
- Boiling Point: 79°
  - units: °C
- Boiling Point: 79 C
  - units:
- Flash Point: -2(28F)
- Flash Point: -2 C (closed cup)
  - units:
- Specific Gravity: 0.92
- Specific Gravity: 0.92
- Specific Gravity: 0.915
- Specific Gravity: 0.861-0.867
- Refraction Index: 1.3770
- Refraction Index: 1.373-1.380

miscellaneous

Appearance: colourless to pale yellow liquid with a fruity, rum odour
Appearance: colourless liquid

Stability: Stable. Highly flammable. Incompatible with strong oxidizing agents,acids, bases. Readily forms explosive mixtures with air. Moisturesensitive.

Toxicity: ORL-RAT LD50 5000 mg kg-1, ORL-MUS LD50 3460 mg kg-1
Safety: DANGER: FLAMMABLE, irritates skin and eyes

predicted physchem properties
- Boiling Point: 80
  - units: deg C / mmHg

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

ACD/LogP:	0.785	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.79	ACD/LogD (pH 7.4):	0.79
ACD/BCF (pH 5.5):	2.33	ACD/BCF (pH 7.4):	2.33
ACD/KOC (pH 5.5):	63.70	ACD/KOC (pH 7.4):	63.70
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	26.3 Å²
Index of Refraction:	1.373	Molar Refractivity:	22.355 cm³
Molar Volume:	98.045 cm³	Polarizability:	8.862 10^-24cm³
Surface Tension:	23.568000793457 dyne/cm	Density:	0.899 g/cm³
Flash Point:	6.111 °C	Enthalpy of Vaporization:	32.24 kJ/mol
Boiling Point:	67.919 °C at 760 mmHg	Vapour Pressure:	142.77799987793 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) =  0.86
    Log Kow (Exper. database match) =  0.84
       Exper. Ref:  Catz,P & Friend,DR (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  77.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  87.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -87.5 deg C
    BP  (exp database):  79.8 deg C
    VP  (exp database):  8.40E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.411e+004
       log Kow used: 0.84 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.24e+004 mg/L (25 deg C)
        Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38942 mg/L
    Wat Sol (Exper. database match) =  62400.00
       Exper. Ref:  HINE,J & MOOKERJEE,PK (1975)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-004  atm-m3/mole
   Group Method:   1.65E-004  atm-m3/mole
   Exper Database: 1.74E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.227E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.84  (exp database)
  Log Kaw used:  -2.148  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8798
   Biowin2 (Non-Linear Model)     :   0.9971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9496  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8440
   Biowin6 (MITI Non-Linear Model):   0.9477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8748
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.12E+004 Pa (84 mm Hg)
  Log Koa (Koawin est  ): 2.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.68E-010 
       Octanol/air (Koa) model:  2.39E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.67E-009 
       Mackay model           :  2.14E-008 
       Octanol/air (Koa) model:  1.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6744 E-12 cm3/molecule-sec
      Half-Life =    15.860 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.56E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.423
      Log Koc:  0.808 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      74.282  days   
  Kb Half-Life at pH 7:       2.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.84 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000174 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.116  hours
    Half-Life from Model Lake :      123.6  hours   (5.151 days)

 Removal In Wastewater Treatment:
    Total removal:               9.60  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:                7.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.9            257          1000       
   Water     42.6            360          1000       
   Soil      37.5            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 242 hr

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Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	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
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	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
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.00
Kinases	HSP90, human heat shock protein 90	1uy6	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00

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Methyl propanoate

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