ChemSpider 2D Image | 4-(2-Methyl-1-pyrrolidinyl)-2,2-diphenylbutanamide | C21H26N2O

4-(2-Methyl-1-pyrrolidinyl)-2,2-diphenylbutanamide

  • Molecular FormulaC21H26N2O
  • Average mass322.444 Da
  • Monoisotopic mass322.204498 Da
  • ChemSpider ID87086

More details:






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

1-Pyrrolidinebutanamide, 2-methyl-α,α-diphenyl- [ACD/Index Name]
2-Methyl-α,α-diphenyl-1-pyrrolidinebutyramide
4-(2-Methyl-1-pyrrolidinyl)-2,2-diphenylbutanamid [German] [ACD/IUPAC Name]
4-(2-Methyl-1-pyrrolidinyl)-2,2-diphenylbutanamide [ACD/IUPAC Name]
4-(2-Méthyl-1-pyrrolidinyl)-2,2-diphénylbutanamide [French] [ACD/IUPAC Name]
1-Pbmdp
1-PYRROLIDINEBUTANAMIDE,2-METHYL-A,A-DIPHENYL-
1-Pyrrolidinebutyramide-2-methyl-α,α-diphenyl
37918-25-5 [RN]

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

NCIOpen2_008511 [DBID]
NSC 75575 [DBID]
NSC75575 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 525.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.8±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 97.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.22
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.50
ACD/KOC (pH 7.4): 9.27
Polar Surface Area: 46 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 295.8±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.27E-008 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):  7.365
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.565 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.164E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -11.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.191
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6712
   Biowin2 (Non-Linear Model)     :   0.6842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0095  (months      )
   Biowin4 (Primary Survey Model) :   3.1563  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1153
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0070
 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):  1.1E-005 Pa (8.27E-008 mm Hg)
  Log Koa (Koawin est  ): 15.191
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  381 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.7724 E-12 cm3/molecule-sec
      Half-Life =     0.093 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.268E+005
      Log Koc:  5.630 

 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 = 2.086 (BCF = 121.9)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.6E+010  hours   (6.668E+008 days)
    Half-Life from Model Lake : 1.746E+011  hours   (7.274E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       4.83e-006       2.24         1000       
   Water     9               1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr




                    

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