ChemSpider 2D Image | pyrrole-2-carbonyl chloride | C5H4ClNO

pyrrole-2-carbonyl chloride

  • Molecular FormulaC5H4ClNO
  • Average mass129.544 Da
  • Monoisotopic mass128.998138 Da
  • ChemSpider ID195133

More details:

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

1H-Pyrrol-2-carbonylchlorid [German] [ACD/IUPAC Name]
1H-Pyrrole-2-carbonyl chloride [ACD/Index Name] [ACD/IUPAC Name]
5427-82-7 [RN]
Chlorure de 1H-pyrrole-2-carbonyle [French] [ACD/IUPAC Name]
pyrrole-2-carbonyl chloride
6285-79-6 [RN]
634-97-9 [RN]
634-97-9Â
6976-07-4 [RN]
MFCD11520759
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC13115 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 239.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 98.7±19.8 °C
Index of Refraction: 1.571
Molar Refractivity: 30.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.37
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.96
ACD/KOC (pH 5.5): 56.32
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.96
ACD/KOC (pH 7.4): 56.32
Polar Surface Area: 33 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 94.2±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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  219.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.102  (Modified Grain method)
    Subcooled liquid VP: 0.123 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.899e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1318e+005 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 :   2.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.549E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -5.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6859
   Biowin2 (Non-Linear Model)     :   0.7630
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9129  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3514
   Biowin6 (MITI Non-Linear Model):   0.2986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 5.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  5.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  4.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.2750 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.280 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.06E-005 (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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3003  hours   (125.1 days)
    Half-Life from Model Lake : 3.285E+004  hours   (1369 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.348           2.56         1000       
   Water     46.8            360          1000       
   Soil      52.8            720          1000       
   Sediment  0.0872          3.24e+003    0          
     Persistence Time: 350 hr

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