ChemSpider 2D Image | (4-Benzyloxy-3-chloro-5-ethoxy-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine | C21H26ClNO3

(4-Benzyloxy-3-chloro-5-ethoxy-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine

  • Molecular FormulaC21H26ClNO3
  • Average mass375.889 Da
  • Monoisotopic mass375.160126 Da
  • ChemSpider ID2236745

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

(4-Benzyloxy-3-chloro-5-ethoxy-benzyl)-(tetrahydro-furan-2-ylmethyl)-amine
1-[4-(Benzyloxy)-3-chlor-5-ethoxyphenyl]-N-(tetrahydro-2-furanylmethyl)methanamin [German] [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-chloro-5-ethoxyphenyl]-N-(tetrahydro-2-furanylmethyl)methanamine [ACD/IUPAC Name]
1-[4-(Benzyloxy)-3-chloro-5-éthoxyphényl]-N-(tétrahydro-2-furanylméthyl)méthanamine [French] [ACD/IUPAC Name]
2-Furanmethanamine, N-[[3-chloro-5-ethoxy-4-(phenylmethoxy)phenyl]methyl]tetrahydro- [ACD/Index Name]
[4-(benzyloxy)-3-chloro-5-ethoxybenzyl](tetrahydrofuran-2-ylmethyl)amine
{[4-(BENZYLOXY)-3-CHLORO-5-ETHOXYPHENYL]METHYL}(OXOLAN-2-YLMETHYL)AMINE
{[4-(BENZYLOXY)-3-CHLORO-5-ETHOXYPHENYL]METHYL}[(OXOLAN-2-YL)METHYL]AMINE
1-[4-(benzyloxy)-3-chloro-5-ethoxyphenyl]-N-(tetrahydrofuran-2-ylmethyl)methanamine
774546-71-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/42246711 [DBID]
BAS 09590105 [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: 498.1±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 255.1±27.3 °C
    Index of Refraction: 1.560
    Molar Refractivity: 104.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.28
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 14.46
    ACD/KOC (pH 5.5): 54.41
    ACD/LogD (pH 7.4): 4.23
    ACD/BCF (pH 7.4): 714.55
    ACD/KOC (pH 7.4): 2688.17
    Polar Surface Area: 40 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 324.0±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-009  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  5.763
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2634 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.587E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -10.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5846
   Biowin2 (Non-Linear Model)     :   0.4089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0834  (months      )
   Biowin4 (Primary Survey Model) :   3.3327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1422
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1028
 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):  4.05E-005 Pa (3.04E-007 mm Hg)
  Log Koa (Koawin est  ): 15.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.074 
       Octanol/air (Koa) model:  376 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.728 
       Mackay model           :  0.856 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0219 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.792 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.058E+004
      Log Koc:  4.608 

 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 = 2.800 (BCF = 631)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.002E+009  hours   (8.342E+007 days)
    Half-Life from Model Lake : 2.184E+010  hours   (9.1E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       1.15e-005       1.7          1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


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