ChemSpider 2D Image | (1R,2R)-2-Chlorocyclohexanol | C6H11ClO

(1R,2R)-2-Chlorocyclohexanol

  • Molecular FormulaC6H11ClO
  • Average mass134.604 Da
  • Monoisotopic mass134.049850 Da
  • ChemSpider ID73189

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1R,2R)-2-Chlorcyclohexanol [German] [ACD/IUPAC Name]
(1R,2R)-2-Chlorocyclohexanol [ACD/IUPAC Name]
(1R,2R)-2-Chlorocyclohexanol [French] [ACD/IUPAC Name]
6628-80-4 [RN]
Cyclohexanol, 2-chloro-, (1R,2R)- [ACD/Index Name]
rel-(1R,2R)-2-Chlorocyclohexanol
(1R,2R)-2-chlorocyclohexan-1-ol
1561-86-0 [RN]
2-Chlorocyclohexanol, (E)-
AC1L30NR
More...

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

NSC 59717 [DBID]
NSC59717 [DBID]
ZINC02039447 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 218.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.9±6.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.483
Molar Refractivity: 34.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.86
ACD/KOC (pH 5.5): 107.85
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.86
ACD/KOC (pH 7.4): 107.85
Polar Surface Area: 20 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 36.0±5.0 dyne/cm
Molar Volume: 119.4±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0611  (Modified Grain method)
    MP  (exp database):  29 deg C
    Subcooled liquid VP: 0.0664 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):  7993
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20509 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-006  atm-m3/mole
   Group Method:   9.09E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.354E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -4.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7308
   Biowin2 (Non-Linear Model)     :   0.5896
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8885  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5777
   Biowin6 (MITI Non-Linear Model):   0.4236
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5530
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.85 Pa (0.0664 mm Hg)
  Log Koa (Koawin est  ): 5.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E-007 
       Octanol/air (Koa) model:  2.31E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.22E-005 
       Mackay model           :  2.71E-005 
       Octanol/air (Koa) model:  1.85E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.9146 E-12 cm3/molecule-sec
      Half-Life =     1.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.4
      Log Koc:  1.127 

 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 = 0.700 (BCF = 5.008)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7474  hours   (311.4 days)
    Half-Life from Model Lake : 8.163E+004  hours   (3401 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            28.8         1000       
   Water     28.7            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 537 hr

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