ChemSpider 2D Image | (2-Benzyloxy-3-methoxy-benzyl)-(1-ethyl-pyrrolidin-2-ylmethyl)-amine | C22H30N2O2

(2-Benzyloxy-3-methoxy-benzyl)-(1-ethyl-pyrrolidin-2-ylmethyl)-amine

  • Molecular FormulaC22H30N2O2
  • Average mass354.486 Da
  • Monoisotopic mass354.230713 Da
  • ChemSpider ID2258011

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

(2-Benzyloxy-3-methoxy-benzyl)-(1-ethyl-pyrrolidin-2-ylmethyl)-amine
1-[2-(Benzyloxy)-3-methoxyphenyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]methanamin [German] [ACD/IUPAC Name]
1-[2-(Benzyloxy)-3-methoxyphenyl]-N-[(1-ethyl-2-pyrrolidinyl)methyl]methanamine [ACD/IUPAC Name]
1-[2-(Benzyloxy)-3-méthoxyphényl]-N-[(1-éthyl-2-pyrrolidinyl)méthyl]méthanamine [French] [ACD/IUPAC Name]
2-Pyrrolidinemethanamine, 1-ethyl-N-[[3-methoxy-2-(phenylmethoxy)phenyl]methyl]- [ACD/Index Name]
[2-(benzyloxy)-3-methoxybenzyl][(1-ethylpyrrolidin-2-yl)methyl]amine
{[2-(BENZYLOXY)-3-METHOXYPHENYL]METHYL}[(1-ETHYLPYRROLIDIN-2-YL)METHYL]AMINE
1-(1-ethylpyrrolidin-2-yl)-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine
1-[(2S)-1-ethylpyrrolidin-2-yl]-N-[(3-methoxy-2-phenylmethoxyphenyl)methyl]methanamine
1-[2-(benzyloxy)-3-methoxyphenyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]methanamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42887405 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±25.9 °C
Index of Refraction: 1.553
Molar Refractivity: 106.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): -0.59
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.06
Polar Surface Area: 34 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 333.1±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-008  (Modified Grain method)
    Subcooled liquid VP: 4.87E-007 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):  29.22
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -10.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9193
   Biowin2 (Non-Linear Model)     :   0.9592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0912  (months      )
   Biowin4 (Primary Survey Model) :   3.2507  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1221
   Biowin6 (MITI Non-Linear Model):   0.0180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6931
 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):  6.49E-005 Pa (4.87E-007 mm Hg)
  Log Koa (Koawin est  ): 14.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0462 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.625 
       Mackay model           :  0.787 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.9326 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.382E+005
      Log Koc:  5.529 

 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 = 2.282 (BCF = 191.4)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.273E+009  hours   (1.78E+008 days)
    Half-Life from Model Lake : 4.661E+010  hours   (1.942E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       3.95e-006       1.07         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.88            1.3e+004     0          
     Persistence Time: 2.9e+003 hr




                    

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