ChemSpider 2D Image | 4-Pentenoyl chloride | C5H7ClO

4-Pentenoyl chloride

  • Molecular FormulaC5H7ClO
  • Average mass118.562 Da
  • Monoisotopic mass118.018539 Da
  • ChemSpider ID3437498

More details:

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

39716-58-0 [RN]
4-Pentenoyl chloride [ACD/Index Name] [ACD/IUPAC Name]
4-Pentenoylchlorid [German] [ACD/IUPAC Name]
Chlorure de 4-penténoyle [French] [ACD/IUPAC Name]
GV3U1 [WLN]
MFCD00799572 [MDL number]
4-Pentenoyl Chloride (en)
OS-1303
PENT-4-ENOYL CHLORIDE|PENT-4-ENOYL CHLORIDE
STR06478

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

468479_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 125.1±19.0 °C at 760 mmHg
    Vapour Pressure: 12.4±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 36.3±3.0 kJ/mol
    Flash Point: 35.9±14.6 °C
    Index of Refraction: 1.433
    Molar Refractivity: 29.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.73
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.20
    ACD/KOC (pH 5.5): 208.59
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.20
    ACD/KOC (pH 7.4): 208.59
    Polar Surface Area: 17 Å2
    Polarizability: 11.8±0.5 10-24cm3
    Surface Tension: 27.9±3.0 dyne/cm
    Molar Volume: 114.7±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  128.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.855e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14966 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 :   1.16E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -1.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.184
      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)    :   0.4768
   Biowin6 (MITI Non-Linear Model):   0.5118
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6675
 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):  1.61E+003 Pa (12.1 mm Hg)
  Log Koa (Koawin est  ): 2.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-009 
       Octanol/air (Koa) model:  3.75E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-008 
       Mackay model           :  1.49E-007 
       Octanol/air (Koa) model:  3E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0196 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.276 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.53
      Log Koc:  1.162 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.00116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.661  hours
    Half-Life from Model Lake :      109.4  hours   (4.559 days)

 Removal In Wastewater Treatment:
    Total removal:              33.65  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.29  percent
    Total to Air:               32.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.37            6.23         1000       
   Water     70              360          1000       
   Soil      23.5            720          1000       
   Sediment  0.137           3.24e+003    0          
     Persistence Time: 100 hr

    Click to predict properties on the Chemicalize site


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