ChemSpider 2D Image | N-{4-[(2-Chlorobenzyl)oxy]benzyl}cycloheptanamine | C21H26ClNO

N-{4-[(2-Chlorobenzyl)oxy]benzyl}cycloheptanamine

  • Molecular FormulaC21H26ClNO
  • Average mass343.890 Da
  • Monoisotopic mass343.170288 Da
  • ChemSpider ID3907406

More details:

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

Cycloheptanamine, N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]- [ACD/Index Name]
N-{4-[(2-Chlorbenzyl)oxy]benzyl}cycloheptanamin [German] [ACD/IUPAC Name]
N-{4-[(2-Chlorobenzyl)oxy]benzyl}cycloheptanamine [ACD/IUPAC Name]
N-{4-[(2-Chlorobenzyl)oxy]benzyl}cycloheptanamine [French] [ACD/IUPAC Name]
[4-(2-Chloro-benzyloxy)-benzyl]-cycloheptyl-amine
N-({4-[(2-CHLOROPHENYL)METHOXY]PHENYL}METHYL)CYCLOHEPTANAMINE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 475.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.5±24.6 °C
Index of Refraction: 1.582
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.31
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 17.73
ACD/KOC (pH 5.5): 36.20
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 65.82
ACD/KOC (pH 7.4): 134.41
Polar Surface Area: 21 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 46.1±5.0 dyne/cm
Molar Volume: 303.4±5.0 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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.1231
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.665E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -6.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6871
   Biowin2 (Non-Linear Model)     :   0.3701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1989  (months      )
   Biowin4 (Primary Survey Model) :   3.3066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0089
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6696
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 13.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  2.81 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.0274 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.910 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.058E+005
      Log Koc:  5.313 

 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 = 4.481 (BCF = 3.03e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.441E+004  hours   (3934 days)
    Half-Life from Model Lake :  1.03E+006  hours   (4.292E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.0132          1.82         1000       
   Water     1.64            1.44e+003    1000       
   Soil      35.1            2.88e+003    1000       
   Sediment  63.2            1.3e+004     0          
     Persistence Time: 4.84e+003 hr

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