ChemSpider 2D Image | 2-({5-Chloro-2-[(2-chlorobenzyl)oxy]benzyl}amino)-1-phenylethanol | C22H21Cl2NO2

2-({5-Chloro-2-[(2-chlorobenzyl)oxy]benzyl}amino)-1-phenylethanol

  • Molecular FormulaC22H21Cl2NO2
  • Average mass402.314 Da
  • Monoisotopic mass401.094940 Da
  • ChemSpider ID3908257

More details:

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

2-({5-Chlor-2-[(2-chlorbenzyl)oxy]benzyl}amino)-1-phenylethanol [German] [ACD/IUPAC Name]
2-({5-Chloro-2-[(2-chlorobenzyl)oxy]benzyl}amino)-1-phenylethanol [ACD/IUPAC Name]
2-({5-Chloro-2-[(2-chlorobenzyl)oxy]benzyl}amino)-1-phényléthanol [French] [ACD/IUPAC Name]
Benzenemethanol, α-[[[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]amino]methyl]- [ACD/Index Name]
2-[({5-CHLORO-2-[(2-CHLOROPHENYL)METHOXY]PHENYL}METHYL)AMINO]-1-PHENYLETHAN-1-OL
2-[({5-CHLORO-2-[(2-CHLOROPHENYL)METHOXY]PHENYL}METHYL)AMINO]-1-PHENYLETHANOL
MFCD07409014

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 283.2±30.1 °C
Index of Refraction: 1.622
Molar Refractivity: 111.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.68
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 57.84
ACD/KOC (pH 5.5): 140.44
ACD/LogD (pH 7.4): 5.05
ACD/BCF (pH 7.4): 2918.39
ACD/KOC (pH 7.4): 7086.28
Polar Surface Area: 41 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 315.1±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) =  5.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-012  (Modified Grain method)
    Subcooled liquid VP: 1.31E-010 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):  1.466
       log Kow used: 5.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.60922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.478E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.05  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7637
   Biowin2 (Non-Linear Model)     :   0.3869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0452  (months      )
   Biowin4 (Primary Survey Model) :   3.1913  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0559
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3630
 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):  1.75E-008 Pa (1.31E-010 mm Hg)
  Log Koa (Koawin est  ): 17.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  172 
       Octanol/air (Koa) model:  4.89E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.5056 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.161 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.565E+005
      Log Koc:  5.195 

 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 = 2.539 (BCF = 346.1)
       log Kow used: 5.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.51E+010  hours   (3.546E+009 days)
    Half-Life from Model Lake : 9.283E+011  hours   (3.868E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              79.23  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.54  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       0.000501        2.32         1000       
   Water     5.99            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  20.4            1.3e+004     0          
     Persistence Time: 3.54e+003 hr

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