ChemSpider 2D Image | 6-(4-Chloro-2-cyclohexylphenoxy)-3-pyridinamine | C17H19ClN2O

6-(4-Chloro-2-cyclohexylphenoxy)-3-pyridinamine

  • Molecular FormulaC17H19ClN2O
  • Average mass302.799 Da
  • Monoisotopic mass302.118591 Da
  • ChemSpider ID2078902

More details:

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

219866-01-0 [RN]
3-Pyridinamine, 6-(4-chloro-2-cyclohexylphenoxy)- [ACD/Index Name]
6-(4-Chlor-2-cyclohexylphenoxy)-3-pyridinamin [German] [ACD/IUPAC Name]
6-(4-Chloro-2-cyclohexylphenoxy)-3-pyridinamine [ACD/IUPAC Name]
6-(4-Chloro-2-cyclohexylphénoxy)-3-pyridinamine [French] [ACD/IUPAC Name]
6-(4-chloro-2-cyclohexylphenoxy)pyridin-3-amine
3-PYRIDINAMINE,6-(4-CHLORO-2-CYCLOHEXYLPHENOXY)-

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

Maybridge1_001821 [DBID]
ZINC00092695 [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: 447.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 224.7±28.7 °C
Index of Refraction: 1.606
Molar Refractivity: 85.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 3.84
ACD/BCF (pH 5.5): 482.30
ACD/KOC (pH 5.5): 2889.98
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 487.82
ACD/KOC (pH 7.4): 2923.08
Polar Surface Area: 48 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 248.7±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-008  (Modified Grain method)
    Subcooled liquid VP: 2.13E-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):  1.492
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.015 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.819E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -7.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.090
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2192
   Biowin2 (Non-Linear Model)     :   0.0175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8413  (months      )
   Biowin4 (Primary Survey Model) :   3.1270  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0403
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2789
 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):  0.000284 Pa (2.13E-006 mm Hg)
  Log Koa (Koawin est  ): 12.090
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0106 
       Octanol/air (Koa) model:  0.302 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.276 
       Mackay model           :  0.458 
       Octanol/air (Koa) model:  0.96 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.2132 E-12 cm3/molecule-sec
      Half-Life =     0.366 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.367 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.342E+004
      Log Koc:  4.638 

 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 = 2.816 (BCF = 653.9)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.379E+006  hours   (5.744E+004 days)
    Half-Life from Model Lake : 1.504E+007  hours   (6.267E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  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       0.00465         8.79         1000       
   Water     7.61            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.83            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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