ChemSpider 2D Image | 4-Isopropoxy-N-[2-(1-pyrrolidinyl)phenyl]benzamide | C20H24N2O2

4-Isopropoxy-N-[2-(1-pyrrolidinyl)phenyl]benzamide

  • Molecular FormulaC20H24N2O2
  • Average mass324.417 Da
  • Monoisotopic mass324.183777 Da
  • ChemSpider ID661355

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

4-Isopropoxy-N-[2-(1-pyrrolidinyl)phenyl]benzamid [German] [ACD/IUPAC Name]
4-Isopropoxy-N-[2-(1-pyrrolidinyl)phenyl]benzamide [ACD/IUPAC Name]
4-Isopropoxy-N-[2-(1-pyrrolidinyl)phényl]benzamide [French] [ACD/IUPAC Name]
4-Isopropoxy-N-[2-(pyrrolidin-1-yl)phenyl]benzamide
Benzamide, 4-(1-methylethoxy)-N-[2-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
4-(propan-2-yloxy)-N-[2-(pyrrolidin-1-yl)phenyl]benzamide
4-Isopropoxy-N-(2-pyrrolidin-1-yl-phenyl)-benzamide
4-propan-2-yloxy-N-(2-pyrrolidin-1-ylphenyl)benzamide
532416-18-5 [RN]
AC1LFMFU
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0082817 [DBID]
MLS000535239 [DBID]
SMR000142676 [DBID]
ZINC00211871 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 419.9±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.4±3.0 kJ/mol
    Flash Point: 207.8±24.6 °C
    Index of Refraction: 1.608
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.81
    ACD/LogD (pH 5.5): 3.73
    ACD/BCF (pH 5.5): 341.14
    ACD/KOC (pH 5.5): 1841.77
    ACD/LogD (pH 7.4): 4.04
    ACD/BCF (pH 7.4): 694.80
    ACD/KOC (pH 7.4): 3751.10
    Polar Surface Area: 42 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 280.2±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.6E-010  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  0.4403
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.3771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.368E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -10.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7299
   Biowin2 (Non-Linear Model)     :   0.7537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1151  (months      )
   Biowin4 (Primary Survey Model) :   3.3742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0788
   Biowin6 (MITI Non-Linear Model):   0.0260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1971
 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):  8.35E-006 Pa (6.26E-008 mm Hg)
  Log Koa (Koawin est  ): 15.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  420 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.9212 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8696
      Log Koc:  3.939 

 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 = 3.178 (BCF = 1508)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.717E+008  hours   (2.799E+007 days)
    Half-Life from Model Lake : 7.328E+009  hours   (3.053E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000122        2.07         1000       
   Water     6.01            1.44e+003    1000       
   Soil      74              2.88e+003    1000       
   Sediment  20              1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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