ChemSpider 2D Image | N-Phenyl-3-pyrrolidinamine | C10H14N2


  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID9587444

More details:

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

3-Pyrrolidinamine, N-phenyl- [ACD/Index Name]
N-Phenyl-3-pyrrolidinamin [German] [ACD/IUPAC Name]
N-Phenyl-3-pyrrolidinamine [ACD/IUPAC Name]
N-Phényl-3-pyrrolidinamine [French] [ACD/IUPAC Name]
17741-13-8 [RN]
Not available

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

MFCD06740348 [DBID]
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-41251]
    • Safety:

      20/21/22 Novochemy [NC-41251]
      20/21/36/37/39 Novochemy [NC-41251]
      GHS07; GHS09 Novochemy [NC-41251]
      H332; H403 Novochemy [NC-41251]
      IRRITANT Matrix Scientific 037326
      P332+P313; P305+P351+P338 Novochemy [NC-41251]
      Warning Novochemy [NC-41251]
      Xn Novochemy [NC-41251]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 295.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 175.1±17.2 °C
Index of Refraction: 1.597
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -1.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.21
Polar Surface Area: 24 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 149.7±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00208  (Modified Grain method)
    Subcooled liquid VP: 0.00607 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):  4.218e+004
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3479e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.053E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -7.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.933
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7185
   Biowin2 (Non-Linear Model)     :   0.8464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7521  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5535  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2178
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1560
 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):  0.809 Pa (0.00607 mm Hg)
  Log Koa (Koawin est  ): 8.933
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  0.00021 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000134 
       Mackay model           :  0.000296 
       Octanol/air (Koa) model:  0.0166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.7071 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000215 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  433.9
      Log Koc:  2.637 

 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 = 0.389 (BCF = 2.45)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.016E+006  hours   (4.233E+004 days)
    Half-Life from Model Lake : 1.108E+007  hours   (4.618E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0146          1.86         1000       
   Water     30.8            360          1000       
   Soil      69.1            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 616 hr


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