ChemSpider 2D Image | 3-Methyl-1,2-diphenyl-4-(1-pyrrolidinyl)-2-butanyl acetate | C23H29NO2

3-Methyl-1,2-diphenyl-4-(1-pyrrolidinyl)-2-butanyl acetate

  • Molecular FormulaC23H29NO2
  • Average mass351.482 Da
  • Monoisotopic mass351.219818 Da
  • ChemSpider ID21235591

More details:

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

1-Pyrrolidinepropanol, β-methyl-α-phenyl-α-(phenylmethyl)-, acetate (ester) [ACD/Index Name]
3-Methyl-1,2-diphenyl-4-(1-pyrrolidinyl)-2-butanyl acetate [ACD/IUPAC Name]
3-Methyl-1,2-diphenyl-4-(1-pyrrolidinyl)-2-butanyl-acetat [German] [ACD/IUPAC Name]
Acétate de 3-méthyl-1,2-diphényl-4-(1-pyrrolidinyl)-2-butanyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 476.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 145.9±18.0 °C
Index of Refraction: 1.556
Molar Refractivity: 104.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.98
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 1.65
ACD/KOC (pH 5.5): 6.62
ACD/LogD (pH 7.4): 2.09
ACD/BCF (pH 7.4): 5.57
ACD/KOC (pH 7.4): 22.30
Polar Surface Area: 30 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 326.0±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) =  5.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.83E-006 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):  0.9348
       log Kow used: 5.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.443E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.64  (KowWin est)
  Log Kaw used:  -7.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6760
   Biowin2 (Non-Linear Model)     :   0.9110
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0649  (months      )
   Biowin4 (Primary Survey Model) :   3.0694  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0979
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8199
 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):  0.000244 Pa (1.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  1.91 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.308 
       Mackay model           :  0.496 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6024 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.375E+005
      Log Koc:  5.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.008E-002  L/mol-sec
  Kb Half-Life at pH 8:     133.531  days   
  Kb Half-Life at pH 7:       3.656  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.646 (BCF = 4428)
       log Kow used: 5.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.012E+005  hours   (3.338E+004 days)
    Half-Life from Model Lake : 8.741E+006  hours   (3.642E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.81  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    89.05  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       0.00536         2.43         1000       
   Water     3.67            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  40.7            1.3e+004     0          
     Persistence Time: 4.28e+003 hr

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