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Search term: MF = 'C_{5}H_{7}ClO_{2}'
ChemSpider 2D Image | MFCD11617809 | C5H7ClO2

MFCD11617809

  • Molecular FormulaC5H7ClO2
  • Average mass134.561 Da
  • Monoisotopic mass134.013458 Da
  • ChemSpider ID10414724

More details:

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

2-(Chlorométhyl)acrylate de méthyle [French] [ACD/IUPAC Name]
2-Propenoic acid, 2-(chloromethyl)-, methyl ester [ACD/Index Name]
922-15-6 [RN]
Methyl 2-(chloromethyl)-2-propenoate
Methyl 2-(chloromethyl)acrylate [ACD/IUPAC Name]
methyl 2-(chloromethyl)prop-2-enoate
Methyl-2-(chlormethyl)acrylat [German] [ACD/IUPAC Name]
MFCD11617809
(?)-2-Hydroxyisopinocampheol
[1R-(1?,2?,3?,5?)]-2,6,6-Trimethylbicyclo[3.1.1]heptane-2,3-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 156.7±23.0 °C at 760 mmHg
    Vapour Pressure: 2.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.3±3.0 kJ/mol
    Flash Point: 58.4±18.1 °C
    Index of Refraction: 1.433
    Molar Refractivity: 31.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): 1.62
    ACD/BCF (pH 5.5): 10.07
    ACD/KOC (pH 5.5): 181.86
    ACD/LogD (pH 7.4): 1.62
    ACD/BCF (pH 7.4): 10.07
    ACD/KOC (pH 7.4): 181.86
    Polar Surface Area: 26 Å2
    Polarizability: 12.4±0.5 10-24cm3
    Surface Tension: 28.6±3.0 dyne/cm
    Molar Volume: 120.8±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4360
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9224.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-005  atm-m3/mole
   Group Method:   1.73E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.251E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -2.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7463
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8688  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7188
   Biowin6 (MITI Non-Linear Model):   0.7219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7926
 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):  375 Pa (2.81 mm Hg)
  Log Koa (Koawin est  ): 4.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-009 
       Octanol/air (Koa) model:  3.99E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.89E-007 
       Mackay model           :  6.41E-007 
       Octanol/air (Koa) model:  3.19E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.2449 E-12 cm3/molecule-sec
      Half-Life =     0.751 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.65E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.59
      Log Koc:  1.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.403E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.455  years  
  Kb Half-Life at pH 7:      64.549  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.477 (BCF = 3.002)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      40.44  hours   (1.685 days)
    Half-Life from Model Lake :      538.4  hours   (22.44 days)

 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.07            16.3         1000       
   Water     37.9            360          1000       
   Soil      60              720          1000       
   Sediment  0.0915          3.24e+003    0          
     Persistence Time: 361 hr

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