ChemSpider 2D Image | N-[4-(Benzyloxy)-3-methoxybenzyl]-4-(1-pyrrolidinyl)aniline | C25H28N2O2

N-[4-(Benzyloxy)-3-methoxybenzyl]-4-(1-pyrrolidinyl)aniline

  • Molecular FormulaC25H28N2O2
  • Average mass388.502 Da
  • Monoisotopic mass388.215088 Da
  • ChemSpider ID1408102

More details:

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

Benzenemethanamine, 3-methoxy-4-(phenylmethoxy)-N-[4-(1-pyrrolidinyl)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)-3-methoxybenzyl]-4-(1-pyrrolidinyl)anilin [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)-3-methoxybenzyl]-4-(1-pyrrolidinyl)aniline [ACD/IUPAC Name]
N-[4-(Benzyloxy)-3-méthoxybenzyl]-4-(1-pyrrolidinyl)aniline [French] [ACD/IUPAC Name]
(4-Benzyloxy-3-methoxy-benzyl)-(4-pyrrolidin-1-yl-phenyl)-amine
[4-(benzyloxy)-3-methoxybenzyl](4-pyrrolidin-1-ylphenyl)amine
665013-62-7 [RN]
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
N-[4-(benzyloxy)-3-methoxybenzyl]-4-(pyrrolidin-1-yl)aniline
N-[4-(benzyloxy)-3-methoxybenzyl]-4-pyrrolidin-1-ylaniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41520604 [DBID]
MLS000579383 [DBID]
SMR000198666 [DBID]
ZINC04148480 [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: 567.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.2±3.0 kJ/mol
    Flash Point: 297.3±30.1 °C
    Index of Refraction: 1.630
    Molar Refractivity: 118.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 27.64
    ACD/KOC (pH 5.5): 115.27
    ACD/LogD (pH 7.4): 4.27
    ACD/BCF (pH 7.4): 885.63
    ACD/KOC (pH 7.4): 3693.60
    Polar Surface Area: 34 Å2
    Polarizability: 46.9±0.5 10-24cm3
    Surface Tension: 51.6±3.0 dyne/cm
    Molar Volume: 332.8±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) =  5.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27E-010  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.08293
       log Kow used: 5.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0099939 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.399E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.43  (KowWin est)
  Log Kaw used:  -10.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5155
   Biowin2 (Non-Linear Model)     :   0.4152
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8566  (months      )
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2292
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6618
 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):  3.11E-006 Pa (2.33E-008 mm Hg)
  Log Koa (Koawin est  ): 15.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6974 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.289E+005
      Log Koc:  5.799 

 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 = 3.482 (BCF = 3035)
       log Kow used: 5.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.78E+008  hours   (4.075E+007 days)
    Half-Life from Model Lake : 1.067E+010  hours   (4.445E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.33  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.59  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       0.000209        1.11         1000       
   Water     4.36            1.44e+003    1000       
   Soil      63              2.88e+003    1000       
   Sediment  32.6            1.3e+004     0          
     Persistence Time: 4.14e+003 hr

    Click to predict properties on the Chemicalize site


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