ChemSpider 2D Image | 2-phenyl-1-pyrroline | C10H11N

2-phenyl-1-pyrroline

  • Molecular FormulaC10H11N
  • Average mass145.201 Da
  • Monoisotopic mass145.089142 Da
  • ChemSpider ID229955

More details:

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

1-pyrroline, 2-phenyl-
2H-Pyrrole, 3,4-dihydro-5-phenyl- [ACD/Index Name]
2-phenyl-1-pyrroline
5-Phenyl-3,4-dihydro-2H-pyrrol [German] [ACD/IUPAC Name]
5-Phenyl-3,4-dihydro-2H-pyrrole [ACD/IUPAC Name]
5-Phényl-3,4-dihydro-2H-pyrrole [French] [ACD/IUPAC Name]
700-91-4 [RN]
2H-Pyrrole,3,4-dihydro-5-phenyl-
2-PHENYL-4,5-DIHYDRO-3H-PYRROLE
98421-50-2 [RN]
More...

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

NSC94962 [DBID]
ZINC01444858 [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: 219.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 78.3±20.7 °C
Index of Refraction: 1.575
Molar Refractivity: 46.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.73
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 7.65
ACD/KOC (pH 7.4): 126.63
Polar Surface Area: 12 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 38.2±7.0 dyne/cm
Molar Volume: 141.1±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0407  (Modified Grain method)
    Subcooled liquid VP: 0.0554 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):  12.92
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.054 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.019E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -1.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.346
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8065
   Biowin2 (Non-Linear Model)     :   0.9397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9003  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6431  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3804
   Biowin6 (MITI Non-Linear Model):   0.4119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2171
 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):  7.39 Pa (0.0554 mm Hg)
  Log Koa (Koawin est  ): 6.346
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E-007 
       Octanol/air (Koa) model:  5.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-005 
       Mackay model           :  3.25E-005 
       Octanol/air (Koa) model:  4.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8397 E-12 cm3/molecule-sec
      Half-Life =     1.564 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.36E-005 (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 = 2.717 (BCF = 521.1)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000304 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.55  hours
    Half-Life from Model Lake :      139.8  hours   (5.824 days)

 Removal In Wastewater Treatment:
    Total removal:              56.70  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    50.52  percent
    Total to Air:                5.71  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.31            37.5         1000       
   Water     16.7            360          1000       
   Soil      74.4            720          1000       
   Sediment  5.59            3.24e+003    0          
     Persistence Time: 463 hr

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