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Search term: MF = 'C_{22}H_{29}FN_{2}O_{2}'
ChemSpider 2D Image | (1-Ethyl-pyrrolidin-2-ylmethyl)-[2-(2-fluoro-benzyloxy)-3-methoxy-benzyl]-amine | C22H29FN2O2

(1-Ethyl-pyrrolidin-2-ylmethyl)-[2-(2-fluoro-benzyloxy)-3-methoxy-benzyl]-amine

  • Molecular FormulaC22H29FN2O2
  • Average mass372.476 Da
  • Monoisotopic mass372.221313 Da
  • ChemSpider ID2412401

More details:

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

(1-Ethyl-pyrrolidin-2-ylmethyl)-[2-(2-fluoro-benzyloxy)-3-methoxy-benzyl]-amine
1-(1-Ethyl-2-pyrrolidinyl)-N-{2-[(2-fluorbenzyl)oxy]-3-methoxybenzyl}methanamin [German] [ACD/IUPAC Name]
1-(1-Ethyl-2-pyrrolidinyl)-N-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}methanamine [ACD/IUPAC Name]
1-(1-Éthyl-2-pyrrolidinyl)-N-{2-[(2-fluorobenzyl)oxy]-3-méthoxybenzyl}méthanamine [French] [ACD/IUPAC Name]
2-Pyrrolidinemethanamine, 1-ethyl-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]- [ACD/Index Name]
N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}amine
[(1-ETHYLPYRROLIDIN-2-YL)METHYL]({2-[(2-FLUOROPHENYL)METHOXY]-3-METHOXYPHENYL}METHYL)AMINE
[(1-ethylpyrrolidin-2-yl)methyl]{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}amine
1-(1-ethylpyrrolidin-2-yl)-N-{2-[(2-fluorobenzyl)oxy]-3-methoxybenzyl}methanamine

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

AN-465/42889825 [DBID]
BAS 11143382 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±27.3 °C
Index of Refraction: 1.545
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: 3.99
ACD/LogD (pH 5.5): -0.56
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.18
Polar Surface Area: 34 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 337.4±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 5.68E-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):  15.31
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.842E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -10.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0274
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6225  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0777
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8159
 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):  7.57E-005 Pa (5.68E-007 mm Hg)
  Log Koa (Koawin est  ): 14.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0396 
       Octanol/air (Koa) model:  234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.589 
       Mackay model           :  0.76 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.0632 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.592E+005
      Log Koc:  5.748 

 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 = 2.436 (BCF = 273)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.754E+009  hours   (1.564E+008 days)
    Half-Life from Model Lake : 4.095E+010  hours   (1.706E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       1.48e-006       1.07         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

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