ChemSpider 2D Image | MFCD00800725 | C5H7ClO

MFCD00800725

  • Molecular FormulaC5H7ClO
  • Average mass118.562 Da
  • Monoisotopic mass118.018539 Da
  • ChemSpider ID4482990

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Methyl-2-butenoyl chloride [ACD/IUPAC Name]
(2E)-2-Methyl-2-butenoylchlorid [German] [ACD/IUPAC Name]
(2E)-2-Methylbut-2-enoyl chloride
(E)-2,3-Dimethylacryloyl chloride
(E)-2-methylcrotonoyl chloride
252-659-0 [EINECS]
2-Butenoyl chloride, 2-methyl-, (2E)- [ACD/Index Name]
35660-94-7 [RN]
3-cis-Methyl-methacryloyl chloride
Chlorure de (2E)-2-méthyl-2-buténoyle [French] [ACD/IUPAC Name]
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: 147.0±0.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 44.0±11.9 °C
Index of Refraction: 1.444
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.13
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.50
ACD/KOC (pH 5.5): 323.22
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.50
ACD/KOC (pH 7.4): 323.22
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 113.0±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  131.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.7  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.099e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5950.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -1.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6911
   Biowin2 (Non-Linear Model)     :   0.7900
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9372  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3664
   Biowin6 (MITI Non-Linear Model):   0.3037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6034
 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):  1.45E+003 Pa (10.9 mm Hg)
  Log Koa (Koawin est  ): 2.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-009 
       Octanol/air (Koa) model:  9.4E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.46E-008 
       Mackay model           :  1.65E-007 
       Octanol/air (Koa) model:  7.52E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6870 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.03
      Log Koc:  1.115 

 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 = 0.171 (BCF = 1.482)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  0.000861 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.852  hours
    Half-Life from Model Lake :      111.5  hours   (4.646 days)

 Removal In Wastewater Treatment:
    Total removal:              28.04  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.40  percent
    Total to Air:               26.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.46            2.58         1000       
   Water     65.9            360          1000       
   Soil      31.5            720          1000       
   Sediment  0.136           3.24e+003    0          
     Persistence Time: 110 hr

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