ChemSpider 2D Image | 4896 | C17H23Cl2NO

4896

  • Molecular FormulaC17H23Cl2NO
  • Average mass328.277 Da
  • Monoisotopic mass327.115662 Da
  • ChemSpider ID8557262
  • defined stereocentres - 2 of 4 defined stereocentres


More details:






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

(2R,3R)-2-(3,4-Dichlorophenyl)-3-(isopropylamino)bicyclo[2.2.2]octan-2-ol [ACD/IUPAC Name]
(2R,3R)-2-(3,4-Dichlorophényl)-3-(isopropylamino)bicyclo[2.2.2]octan-2-ol [French] [ACD/IUPAC Name]
(2R,3R)-2-(3,4-Dichlorphenyl)-3-(isopropylamino)bicyclo[2.2.2]octan-2-ol [German] [ACD/IUPAC Name]
4896
69429-84-1 [RN]
Bicyclo(2.2.2)octan-2-ol, 2-(3,4-dichlorophenyl)-3-((1-methylethyl)amino)-, cis-
Bicyclo[2.2.2]octan-2-ol, 2-(3,4-dichlorophenyl)-3-[(1-methylethyl)amino]-, (2R,3R)- [ACD/Index Name]
cis-2-(3,4-Dichlorophenyl)-3-((1-methylethyl)amino)bicyclo[2.2.2]octan-2-ol
(7R,8R)-7-(3,4-dichlorophenyl)-8-(isopropylamino)-7-bicyclo[2.2.2]octanol
(7R,8R)-7-(3,4-dichlorophenyl)-8-(isopropylamino)bicyclo[2.2.2]octan-7-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

067U1T4S30 [DBID]
UNII:067U1T4S30 [DBID]
UNII-067U1T4S30 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 446.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 223.9±28.7 °C
Index of Refraction: 1.587
Molar Refractivity: 88.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 0.98
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.21
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 13.15
Polar Surface Area: 32 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 262.8±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-008  (Modified Grain method)
    Subcooled liquid VP: 2.83E-007 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):  10.35
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.012 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 :   6.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.095E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -8.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1963
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8728  (months      )
   Biowin4 (Primary Survey Model) :   2.9333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0602
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0984
 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):  3.77E-005 Pa (2.83E-007 mm Hg)
  Log Koa (Koawin est  ): 13.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0795 
       Octanol/air (Koa) model:  3.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.742 
       Mackay model           :  0.864 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 187.1426 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.686 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2723
      Log Koc:  3.435 

 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 = 2.830 (BCF = 676.4)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.581E+007  hours   (6.587E+005 days)
    Half-Life from Model Lake : 1.725E+008  hours   (7.186E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.00124         1.37         1000       
   Water     7.63            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.07            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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