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Search term: MF = 'C_{10}H_{8}ClN'
ChemSpider 2D Image | 1-(4-Chlorophenyl)pyrrole | C10H8ClN

1-(4-Chlorophenyl)pyrrole

  • Molecular FormulaC10H8ClN
  • Average mass177.630 Da
  • Monoisotopic mass177.034531 Da
  • ChemSpider ID239674

More details:

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

1-(4-Chlorophenyl)-1H-pyrrole [ACD/IUPAC Name]
1-(4-Chlorophényl)-1H-pyrrole [French] [ACD/IUPAC Name]
1-(4-Chlorophenyl)pyrrole
1-(4-Chlorphenyl)-1H-pyrrol [German] [ACD/IUPAC Name]
1H-Pyrrole, 1- (4-chlorophenyl)-
1H-Pyrrole, 1-(4-chlorophenyl)- [ACD/Index Name]
5044-38-2 [RN]
MFCD00047067 [MDL number]
Pyrrole, 1- (p-chlorophenyl)-
Pyrrole, 1-(p-chlorophenyl)-
More...

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

452947_ALDRICH [DBID]
AIDS126596 [DBID]
AIDS-126596 [DBID]
CDS1_000582 [DBID]
ChemDiv2_003440 [DBID]
DivK1c_001622 [DBID]
e2 [DBID]
EU-0032749 [DBID]
Maybridge1_002870 [DBID]
NB-178 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 264.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 113.8±22.6 °C
Index of Refraction: 1.580
Molar Refractivity: 52.1±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 142.72
ACD/KOC (pH 5.5): 1212.81
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 142.72
ACD/KOC (pH 7.4): 1212.81
Polar Surface Area: 5 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 40.1±7.0 dyne/cm
Molar Volume: 156.5±7.0 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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00338  (Modified Grain method)
    Subcooled liquid VP: 0.00698 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):  88.1
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.968 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   8.68E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.967E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4806
   Biowin2 (Non-Linear Model)     :   0.1781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2556
   Biowin6 (MITI Non-Linear Model):   0.1347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3296
 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):  0.931 Pa (0.00698 mm Hg)
  Log Koa (Koawin est  ): 9.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-006 
       Octanol/air (Koa) model:  0.00048 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000258 
       Octanol/air (Koa) model:  0.037 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9890 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5489
      Log Koc:  3.739 

 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 = 1.831 (BCF = 67.8)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      900.3  hours   (37.51 days)
    Half-Life from Model Lake :       9934  hours   (413.9 days)

 Removal In Wastewater Treatment:
    Total removal:               9.11  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.103           2.31         1000       
   Water     18.6            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.82            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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