ChemSpider 2D Image | 3-Chloro-2-methoxy-1-propene | C4H7ClO

3-Chloro-2-methoxy-1-propene

  • Molecular FormulaC4H7ClO
  • Average mass106.551 Da
  • Monoisotopic mass106.018539 Da
  • ChemSpider ID109583

More details:

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

1-Propene, 3-chloro-2-methoxy- [ACD/Index Name]
251-179-9 [EINECS]
32730-64-6 [RN]
3-Chlor-2-methoxy-1-propen [German] [ACD/IUPAC Name]
3-Chloro-2-methoxy-1-propene [ACD/IUPAC Name]
3-Chloro-2-méthoxy-1-propène [French] [ACD/IUPAC Name]
3-Chloro-2-methoxyprop-1-ene
3-Chloroprop-1-en-2-yl methyl ether
335665-60-6 [RN]
3-chloro-2-methoxypropene
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 111.6±15.0 °C at 760 mmHg
Vapour Pressure: 26.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.6±3.0 kJ/mol
Flash Point: 31.5±14.4 °C
Index of Refraction: 1.413
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.78
ACD/KOC (pH 5.5): 178.01
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.78
ACD/KOC (pH 7.4): 178.01
Polar Surface Area: 9 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 22.9±3.0 dyne/cm
Molar Volume: 107.2±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  105.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.008e+004
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36510 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.200E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -0.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2381
   Biowin2 (Non-Linear Model)     :   0.0222
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7819  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5837  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4599
   Biowin6 (MITI Non-Linear Model):   0.3120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3635
 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):  3.8E+003 Pa (28.5 mm Hg)
  Log Koa (Koawin est  ): 2.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-010 
       Octanol/air (Koa) model:  3.16E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-008 
       Mackay model           :  6.32E-008 
       Octanol/air (Koa) model:  2.52E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9677 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.470 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.787500 E-17 cm3/molecule-sec
      Half-Life =     1.455 Days (at 7E11 mol/cm3)
      Half-Life =     34.926 Hrs
   Fraction sorbed to airborne particulates (phi): 4.58E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.118
      Log Koc:  0.852 

 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 = 0.242 (BCF = 1.745)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00316 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.245  hours
    Half-Life from Model Lake :      100.1  hours   (4.172 days)

 Removal In Wastewater Treatment:
    Total removal:              56.25  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.97  percent
    Total to Air:               55.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.76            4.33         1000       
   Water     79.4            360          1000       
   Soil      14.7            720          1000       
   Sediment  0.168           3.24e+003    0          
     Persistence Time: 81.5 hr

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