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1,1-Dichlorobut-1-ene

ChemSpider ID: 2298424
Molecular Formula: C₄H₆Cl₂
Average mass: 124.996399 Da
Monoisotopic mass: 123.984657 Da
Systematic name

1,1-Dichloro-1-butene
SMILES and InChIs

SMILES:

Cl\C(Cl)=C/CC Copied

Std. InChI:

InChI=1S/C4H6Cl2/c1-2-3-4(5)6/h3H,2H2,1H3 Copied

Std. InChIKey:

UAZUEJTXWAXSMA-UHFFFAOYSA-N Copied
Cite this record
CSID:2298424, http://www.chemspider.com/Chemical-Structure.2298424.html (accessed 08:08, May 24, 2013) Copied

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

ACD/LogP:	2.828	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.83	ACD/LogD (pH 7.4):	2.83
ACD/BCF (pH 5.5):	83.05	ACD/BCF (pH 7.4):	83.05
ACD/KOC (pH 5.5):	823.16	ACD/KOC (pH 7.4):	823.16
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:	1.457	Molar Refractivity:	30.179 cm³
Molar Volume:	110.748 cm³	Polarizability:	11.964 10^-24cm³
Surface Tension:	26.6259994506836 dyne/cm	Density:	1.129 g/cm³
Flash Point:	27.346 °C	Enthalpy of Vaporization:	33.076 kJ/mol
Boiling Point:	106.12 °C at 760 mmHg	Vapour Pressure:	33.4140014648438 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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  96.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  48.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  253.8
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  384.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.64E-002  atm-m3/mole
   Group Method:   8.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.162E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  0.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4653
   Biowin2 (Non-Linear Model)     :   0.0779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4662  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3985
   Biowin6 (MITI Non-Linear Model):   0.1320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6797
 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):  6.21E+003 Pa (46.6 mm Hg)
  Log Koa (Koawin est  ): 2.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83E-010 
       Octanol/air (Koa) model:  9.46E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.74E-008 
       Mackay model           :  3.86E-008 
       Octanol/air (Koa) model:  7.57E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9336 E-12 cm3/molecule-sec
      Half-Life =     2.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.016 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.023261 E-17 cm3/molecule-sec
      Half-Life =    49.268 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 2.8E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.625 (BCF = 42.15)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.0888 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.148  hours
    Half-Life from Model Lake :      106.3  hours   (4.428 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.22  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:               94.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       28.4            49.8         1000       
   Water     62              900          1000       
   Soil      8.17            1.8e+003     1000       
   Sediment  1.48            8.1e+003     0          
     Persistence Time: 126 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
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.94
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.90
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.75
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.44
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.28
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Serine Proteases	Thrombin	1ba8	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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1,1-Dichlorobut-1-ene

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1,1-Dichlorobut-1-ene

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