ChemSpider 2D Image | 1-Benzyl-3-pyrroline | C11H13N

1-Benzyl-3-pyrroline

  • Molecular FormulaC11H13N
  • Average mass159.228 Da
  • Monoisotopic mass159.104797 Da
  • ChemSpider ID488128

More details:

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

1-Benzyl-2,5-dihydro-1H-pyrrol [German] [ACD/IUPAC Name]
1-Benzyl-2,5-dihydro-1H-pyrrole [ACD/IUPAC Name]
1-Benzyl-2,5-dihydro-1H-pyrrole [French] [ACD/IUPAC Name]
1-Benzyl-3-pyrroline
1H-Pyrrole, 2,5-dihydro-1-(phenylmethyl)- [ACD/Index Name]
6913-92-4 [RN]
MFCD00012324 [MDL number]
"1-BENZYL-2,5-DIHYDROPYRROLE"
(3R,4S)-rel-Ethyl 4-amino-3-hydroxypiperidine-1-carboxylate
[6913-92-4] [RN]
More...

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

302406_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 226.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.3±3.0 kJ/mol
Flash Point: 92.2±0.0 °C
Index of Refraction: 1.586
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.79
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.61
Polar Surface Area: 3 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 151.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0218  (Modified Grain method)
    Subcooled liquid VP: 0.0315 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):  6255
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1855.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.302E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -4.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5946
   Biowin2 (Non-Linear Model)     :   0.5802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6145  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1908
   Biowin6 (MITI Non-Linear Model):   0.1296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8921
 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):  4.2 Pa (0.0315 mm Hg)
  Log Koa (Koawin est  ): 6.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.14E-007 
       Octanol/air (Koa) model:  7.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.58E-005 
       Mackay model           :  5.71E-005 
       Octanol/air (Koa) model:  5.97E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.0496 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 4.15E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2596
      Log Koc:  3.414 

 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 = 1.149 (BCF = 14.09)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        367  hours   (15.29 days)
    Half-Life from Model Lake :       4110  hours   (171.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.95  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.043           0.769        1000       
   Water     24.6            900          1000       
   Soil      75.2            1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 895 hr

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