ChemSpider 2D Image | 2-Methylenepentanoyl chloride | C6H9ClO

2-Methylenepentanoyl chloride

  • Molecular FormulaC6H9ClO
  • Average mass132.588 Da
  • Monoisotopic mass132.034195 Da
  • ChemSpider ID3311668

More details:

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

2-Methylenepentanoyl chloride [ACD/IUPAC Name]
2-Methylenpentanoylchlorid [German] [ACD/IUPAC Name]
Chlorure de 2-méthylènepentanoyle [French] [ACD/IUPAC Name]
Pentanoyl chloride, 2-methylene- [ACD/Index Name]
2-Methylene-pentanoyl chloride
2-PROPYLACRYLOYL CHLORIDE
78450-85-8 [RN]
MFCD04974097
Pentanoyl chloride,2-methylene-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 159.5±9.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.6±3.0 kJ/mol
Flash Point: 55.7±11.9 °C
Index of Refraction: 1.437
Molar Refractivity: 34.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.57
ACD/BCF (pH 5.5): 52.46
ACD/KOC (pH 5.5): 592.46
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 52.46
ACD/KOC (pH 7.4): 592.46
Polar Surface Area: 17 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 131.0±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3169
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  903.83 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 :   9.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.518E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -1.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6844
   Biowin2 (Non-Linear Model)     :   0.7551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9062  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4293
   Biowin6 (MITI Non-Linear Model):   0.4094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6614
 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):  784 Pa (5.88 mm Hg)
  Log Koa (Koawin est  ): 3.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-009 
       Octanol/air (Koa) model:  3.11E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-007 
       Mackay model           :  3.06E-007 
       Octanol/air (Koa) model:  2.49E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4549 E-12 cm3/molecule-sec
      Half-Life =     0.523 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.275 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 2.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.02
      Log Koc:  1.381 

 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 = 0.610 (BCF = 4.069)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.000968 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.871  hours
    Half-Life from Model Lake :        117  hours   (4.874 days)

 Removal In Wastewater Treatment:
    Total removal:              30.25  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.49  percent
    Total to Air:               28.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.95            8.26         1000       
   Water     53.7            360          1000       
   Soil      40.2            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 133 hr

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