ChemSpider 2D Image | chlorbenzoxamine | C27H31ClN2O

chlorbenzoxamine

  • Molecular FormulaC27H31ClN2O
  • Average mass435.001 Da
  • Monoisotopic mass434.212494 Da
  • ChemSpider ID64700

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1-(o-Chlorobenzhydryloxyethyl)-4-(o-methylbenzyl)piperazine
1-[2-(o-Chloro-a-phenylbenzyloxy)ethyl]-4-o-methylbenzylpiperazine
1-[2'-(o-Chlorobenzhydryloxy)ethyl]-4-(o-methylbenzyl)diethylenediamine
1-[2-[(2-Chlorophenyl)phenylmethoxy]ethyl]-4-[(2-methylphenyl)methyl]piperazine
1-{2-[(2-Chlorophenyl)(phenyl)methoxy]ethyl}-4-(2-methylbenzyl)piperazine [ACD/IUPAC Name]
1-{2-[(2-Chlorophényl)(phényl)méthoxy]éthyl}-4-(2-méthylbenzyl)pipérazine [French] [ACD/IUPAC Name]
1-{2-[(2-Chlorphenyl)(phenyl)methoxy]ethyl}-4-(2-methylbenzyl)piperazin [German] [ACD/IUPAC Name]
208-323-0 [EINECS]
226-951-3 [EINECS]
522-18-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

UCB 1474 [DBID]
NSC169098 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 534.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.0±3.0 kJ/mol
Flash Point: 276.9±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 129.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.22
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 595.54
ACD/KOC (pH 5.5): 1238.90
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 14173.85
ACD/KOC (pH 7.4): 29485.55
Polar Surface Area: 16 Å2
Polarizability: 51.2±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 380.1±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-011  (Modified Grain method)
    Subcooled liquid VP: 9.24E-009 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):  0.3171
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.56619 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -11.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2171
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4601  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4054  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4835
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7697
 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):  1.23E-006 Pa (9.24E-009 mm Hg)
  Log Koa (Koawin est  ): 17.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.44 
       Octanol/air (Koa) model:  3.3E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.2799 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.987E+006
      Log Koc:  6.698 

 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 = 3.605 (BCF = 4026)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.722E+010  hours   (7.176E+008 days)
    Half-Life from Model Lake : 1.879E+011  hours   (7.829E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       1.19e-005       1.05         1000       
   Water     1.81            4.32e+003    1000       
   Soil      68.7            8.64e+003    1000       
   Sediment  29.5            3.89e+004    0          
     Persistence Time: 1.15e+004 hr




                    

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