ChemSpider 2D Image | N-{4-[(2-Chlorobenzyl)oxy]benzyl}-3-ethoxy-1-propanamine | C19H24ClNO2

N-{4-[(2-Chlorobenzyl)oxy]benzyl}-3-ethoxy-1-propanamine

  • Molecular FormulaC19H24ClNO2
  • Average mass333.852 Da
  • Monoisotopic mass333.149567 Da
  • ChemSpider ID1417354

More details:

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

Benzenemethanamine, 4-[(2-chlorophenyl)methoxy]-N-(3-ethoxypropyl)- [ACD/Index Name]
N-{4-[(2-Chlorbenzyl)oxy]benzyl}-3-ethoxy-1-propanamin [German] [ACD/IUPAC Name]
N-{4-[(2-Chlorobenzyl)oxy]benzyl}-3-ethoxy-1-propanamine [ACD/IUPAC Name]
N-{4-[(2-Chlorobenzyl)oxy]benzyl}-3-éthoxy-1-propanamine [French] [ACD/IUPAC Name]
({4-[(2-CHLOROPHENYL)METHOXY]PHENYL}METHYL)(3-ETHOXYPROPYL)AMINE
[4-(2-Chloro-benzyloxy)-benzyl]-(3-ethoxy-propyl)-amine
{4-[(2-chlorobenzyl)oxy]benzyl}(3-ethoxypropyl)amine
774547-15-8 [RN]
KWSJNROGXMPADP-UHFFFAOYSA-N
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
More...

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

AN-465/42246405 [DBID]
MLS000703004 [DBID]
SMR000228885 [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: 453.7±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.2±27.3 °C
    Index of Refraction: 1.551
    Molar Refractivity: 95.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.01
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 3.45
    ACD/KOC (pH 5.5): 11.65
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 44.95
    ACD/KOC (pH 7.4): 151.78
    Polar Surface Area: 30 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 300.1±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.52E-007  (Modified Grain method)
    Subcooled liquid VP: 3.32E-006 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):  8.009
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.337E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -8.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3446
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2124  (months      )
   Biowin4 (Primary Survey Model) :   3.3114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1075
   Biowin6 (MITI Non-Linear Model):   0.0189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2219
 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):  0.000443 Pa (3.32E-006 mm Hg)
  Log Koa (Koawin est  ): 12.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00678 
       Octanol/air (Koa) model:  2.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.197 
       Mackay model           :  0.352 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.1395 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.963E+004
      Log Koc:  4.472 

 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 = 2.901 (BCF = 795.6)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.229E+006  hours   (3.429E+005 days)
    Half-Life from Model Lake : 8.977E+007  hours   (3.741E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.000709        1.93         1000       
   Water     7.29            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  10.9            1.3e+004     0          
     Persistence Time: 3.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement