ChemSpider 2D Image | Cyclopentadiene-5-carbonyl chloride | C6H5ClO

Cyclopentadiene-5-carbonyl chloride

  • Molecular FormulaC6H5ClO
  • Average mass128.556 Da
  • Monoisotopic mass128.002899 Da
  • ChemSpider ID127821

More details:

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

2,4-Cyclopentadien-1-carbonylchlorid [German] [ACD/IUPAC Name]
2,4-Cyclopentadiene-1-carbonyl chloride [ACD/Index Name] [ACD/IUPAC Name]
78957-21-8 [RN]
Chlorure de 2,4-cyclopentadiène-1-carbonyle [French] [ACD/IUPAC Name]
Cyclopentadiene-5-carbonyl chloride

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

Density: 1.3±0.1 g/cm3
Boiling Point: 164.7±29.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 69.7±13.9 °C
Index of Refraction: 1.537
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.23
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.61
ACD/KOC (pH 5.5): 119.67
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 119.67
Polar Surface Area: 17 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 101.4±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) =  0.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.662e+004
       log Kow used: 0.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13831 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 :   5.74E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.544E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (KowWin est)
  Log Kaw used:  -1.630  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6863
   Biowin2 (Non-Linear Model)     :   0.7655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9151  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6623  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3669
   Biowin6 (MITI Non-Linear Model):   0.2313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5814
 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):  304 Pa (2.28 mm Hg)
  Log Koa (Koawin est  ): 2.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-009 
       Octanol/air (Koa) model:  7.94E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-007 
       Mackay model           :  7.89E-007 
       Octanol/air (Koa) model:  6.35E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.0832 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.73E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  27.96
      Log Koc:  1.446 

 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: 0.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.000574 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.314  hours
    Half-Life from Model Lake :      120.3  hours   (5.013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.55  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.48  percent
    Total to Air:               19.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.509           0.582        1000       
   Water     64.3            360          1000       
   Soil      35.1            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 120 hr

Click to predict properties on the Chemicalize site


Advertisement