(1E)-1-Chloro-1-propene

Molecular FormulaC₃H₅Cl
Average mass76.525 Da
Monoisotopic mass76.007980 Da
ChemSpider ID4447442

- Double-bond stereo

More details:

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1E)-1-Chloro-1-propene [ACD/IUPAC Name]

(1E)-1-Chlor-1-propen [German] [ACD/IUPAC Name]

(1E)-1-Chloro-1-propène [French] [ACD/IUPAC Name]

(1E)-1-Chloroprop-1-ene

(1E)-1-Chloropropene

16136-85-9 [RN]

1-Chloro-1-propene [ACD/IUPAC Name]

1-Chloro-1-propene (cis+trans)

1-CHLOROPROPENE, (1E)-

1-Propene, 1-chloro-, (1E)- [ACD/Index Name]

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1209239 [DBID]

CCRIS 147 [DBID]

HSDB 5706 [DBID]

NSC 6155 [DBID]

UC7175000 [DBID]

UNII:QMR3RBG862 [DBID]

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

Experimental Physico-chemical Properties

Experimental Melting Point:

Gas Chromatography
- Retention Index (Kovats):
  
  504 (estimated with error: 72) NIST Spectra mainlib_231111, mainlib_378, replib_34332

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:	0.9±0.1 g/cm³
Boiling Point:	37.4±0.0 °C at 760 mmHg
Vapour Pressure:	486.2±0.0 mmHg at 25°C
Enthalpy of Vaporization:	27.0±3.0 kJ/mol
Flash Point:	-31.0±14.1 °C
Index of Refraction:	1.416
Molar Refractivity:	20.9±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	0

ACD/LogP:	1.96
ACD/LogD (pH 5.5):	1.85
ACD/BCF (pH 5.5):	14.95
ACD/KOC (pH 5.5):	241.21
ACD/LogD (pH 7.4):	1.85
ACD/BCF (pH 7.4):	14.95
ACD/KOC (pH 7.4):	241.21
Polar Surface Area:	0 Å²
Polarizability:	8.3±0.5 10^-24cm³
Surface Tension:	20.7±3.0 dyne/cm
Molar Volume:	83.1±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  40.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -107.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  487  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -99 deg C
    BP  (exp database):  37.4 deg C
    VP  (exp database):  5.07E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2422
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3132.3 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 :   6.96E-002  atm-m3/mole
   Group Method:   5.48E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  0.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5997
   Biowin2 (Non-Linear Model)     :   0.5173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8569  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4984
   Biowin6 (MITI Non-Linear Model):   0.4387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5948
 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):  6.76E+004 Pa (507 mm Hg)
  Log Koa (Koawin est  ): 1.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-011 
       Octanol/air (Koa) model:  9.46E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-009 
       Mackay model           :  3.55E-009 
       Octanol/air (Koa) model:  7.57E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9800 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  13.5760 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   10.714 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    9.454 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.081331 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.162663 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    14.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     7.045 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 2.58E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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 = 0.868 (BCF = 7.372)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  0.0548 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      0.902  hours   (54.12 min)
    Half-Life from Model Lake :      83.19  hours   (3.466 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.51  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.58  percent
    Total to Air:               94.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       22.2            20.2         1000       
   Water     74.3            360          1000       
   Soil      3.26            720          1000       
   Sediment  0.274           3.24e+003    0          
     Persistence Time: 83 hr

Click to predict properties on the Chemicalize site

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(1E)-1-Chloro-1-propene

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Experimental Melting Point:

Retention Index (Kovats):

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