ChemSpider 2D Image | 2-phenylpyrrole | C10H9N

2-phenylpyrrole

  • Molecular FormulaC10H9N
  • Average mass143.185 Da
  • Monoisotopic mass143.073502 Da
  • ChemSpider ID65730

More details:






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

1H-Pyrrole, 2-phenyl- [ACD/Index Name]
2-Phenyl-1H-pyrrol [German] [ACD/IUPAC Name]
2-Phenyl-1H-pyrrole [ACD/IUPAC Name]
2-Phényl-1H-pyrrole [French] [ACD/IUPAC Name]
2-phenylpyrrole
3042-22-6 [RN]
"1H-PYRROLE, 2-PHENYL-"
"1H-PYRROLE, 2-PHENYL-"|2-PHENYL-1H-PYRROLE
[3042-22-6]
1,3-Dipropyl-1H-purine-2,6(3H,7H)-dione
More...

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

SKE60YK8AW [DBID]
AI-942/25034739 [DBID]
AIDS019586 [DBID]
AIDS-019586 [DBID]
BRN 0110978 [DBID]
NSC 94963 [DBID]
NSC94963 [DBID]
ZINC00967488 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 302.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.1±3.0 kJ/mol
Flash Point: 124.6±10.5 °C
Index of Refraction: 1.596
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 63.43
ACD/KOC (pH 5.5): 678.73
ACD/LogD (pH 7.4): 2.67
ACD/BCF (pH 7.4): 63.43
ACD/KOC (pH 7.4): 678.73
Polar Surface Area: 16 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 133.0±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) =  2.64
    Log Kow (Exper. database match) =  2.76
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000777  (Modified Grain method)
    MP  (exp database):  129 deg C
    BP  (exp database):  272 deg C
    Subcooled liquid VP: 0.00852 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):  356.8
       log Kow used: 2.76 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-007  atm-m3/mole
   Group Method:   6.14E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (exp database)
  Log Kaw used:  -4.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8075
   Biowin2 (Non-Linear Model)     :   0.9413
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9048  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6460  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3519
   Biowin6 (MITI Non-Linear Model):   0.3437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  1.14 Pa (0.00852 mm Hg)
  Log Koa (Koawin est  ): 7.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E-006 
       Octanol/air (Koa) model:  4.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.54E-005 
       Mackay model           :  0.000211 
       Octanol/air (Koa) model:  0.000396 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.4838 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 1.425 (BCF = 26.62)
       log Kow used: 2.76 (expkow database)

 Volatilization from Water:
    Henry LC:  6.14E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1142  hours   (47.59 days)
    Half-Life from Model Lake : 1.256E+004  hours   (523.4 days)

 Removal In Wastewater Treatment:
    Total removal:               4.13  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.98  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           1.32         1000       
   Water     26.2            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.283           3.24e+003    0          
     Persistence Time: 452 hr




                    

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