ChemSpider 2D Image | N,N-Dimethyl-1,5-diphenyl-3-pyrrolidinamine | C18H22N2

N,N-Dimethyl-1,5-diphenyl-3-pyrrolidinamine

  • Molecular FormulaC18H22N2
  • Average mass266.381 Da
  • Monoisotopic mass266.178314 Da
  • ChemSpider ID2284416

More details:

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

3-Pyrrolidinamine, N,N-dimethyl-1,5-diphenyl- [ACD/Index Name]
N,N-Dimethyl-1,5-diphenyl-3-pyrrolidinamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1,5-diphenyl-3-pyrrolidinamine [ACD/IUPAC Name]
N,N-Diméthyl-1,5-diphényl-3-pyrrolidinamine [French] [ACD/IUPAC Name]
N,N-Dimethyl-1,5-diphenylpyrrolidin-3-amine
1,5-diphenyl-3-dimethylaminopyrrolidine
3-Pyrrolidinamine, N,N-dimethyl-1,5-diphenyl-, cis-
49558-33-0 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 178.9±15.7 °C
Index of Refraction: 1.613
Molar Refractivity: 84.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 4.55
ACD/KOC (pH 7.4): 36.64
Polar Surface Area: 6 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 244.0±5.0 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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.19E-006  (Modified Grain method)
    Subcooled liquid VP: 5.53E-005 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):  197.2
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -6.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4664
   Biowin2 (Non-Linear Model)     :   0.1650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1449  (months      )
   Biowin4 (Primary Survey Model) :   2.8972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1249
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1582
 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):  0.00737 Pa (5.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000407 
       Octanol/air (Koa) model:  0.00731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0145 
       Mackay model           :  0.0315 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.1244 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.720 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.023 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.581E+004
      Log Koc:  4.412 

 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 = 2.001 (BCF = 100.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.592E+005  hours   (1.497E+004 days)
    Half-Life from Model Lake : 3.919E+006  hours   (1.633E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       0.00901         0.991        1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.954           1.3e+004     0          
     Persistence Time: 2.29e+003 hr

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