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ChemSpider 2D Image | 2,4-Dichloro-6-{[methyl(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)amino]methyl}phenol | C18H25Cl2NO

2,4-Dichloro-6-{[methyl(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)amino]methyl}phenol

  • Molecular FormulaC18H25Cl2NO
  • Average mass342.303 Da
  • Monoisotopic mass341.131317 Da
  • ChemSpider ID377156

More details:

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

2,4-Dichlor-6-{[methyl(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)amino]methyl}phenol [German] [ACD/IUPAC Name]
2,4-Dichloro-6-{[methyl(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)amino]methyl}phenol [ACD/IUPAC Name]
2,4-Dichloro-6-{[méthyl(1,7,7-triméthylbicyclo[2.2.1]hept-2-yl)amino]méthyl}phénol [French] [ACD/IUPAC Name]
Phenol, 2,4-dichloro-6-[[methyl(1,7,7-trimethylbicyclo[2.2.1]hept-2-yl)amino]methyl]- [ACD/Index Name]
40374-46-7 [RN]

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

NSC184781 [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: 398.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 194.5±26.5 °C
Index of Refraction: 1.589
Molar Refractivity: 93.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.18
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 45.39
ACD/KOC (pH 5.5): 110.70
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1090.08
ACD/KOC (pH 7.4): 2658.64
Polar Surface Area: 23 Å2
Polarizability: 37.0±0.5 10-24cm3
Surface Tension: 48.5±5.0 dyne/cm
Molar Volume: 276.6±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) =  6.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.9E-008  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  1.858
       log Kow used: 6.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7346 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.19E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.157E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.04  (KowWin est)
  Log Kaw used:  -7.766  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2376
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4068  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4680  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1328
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4287
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 13.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  15.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9044 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.072E+004
      Log Koc:  4.958 

 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 = 3.550 (BCF = 3548)
       log Kow used: 6.04 (estimated)

 Volatilization from Water:
    Henry LC:  4.19E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.585E+006  hours   (1.077E+005 days)
    Half-Life from Model Lake :  2.82E+007  hours   (1.175E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.32  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.55  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       0.000596        2.57         1000       
   Water     1.17            4.32e+003    1000       
   Soil      59.5            8.64e+003    1000       
   Sediment  39.3            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

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