ChemSpider 2D Image | 2-(Chloromethyl)cyclohexanol | C7H13ClO

2-(Chloromethyl)cyclohexanol

  • Molecular FormulaC7H13ClO
  • Average mass148.630 Da
  • Monoisotopic mass148.065491 Da
  • ChemSpider ID232929

More details:

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

113662-55-8 [RN]
2-(Chlormethyl)cyclohexanol [German] [ACD/IUPAC Name]
2-(Chloromethyl)cyclohexanol [ACD/IUPAC Name]
2-(Chlorométhyl)cyclohexanol [French] [ACD/IUPAC Name]
Cyclohexanol, 2-(chloromethyl)- [ACD/Index Name]
54599-42-7 [RN]
5470-42-8 [RN]
CYCLOHEXANOL,2-(CHLOROMETHYL)-, CIS- (9CI)
MFCD19233596

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

NCIOpen2_001798 [DBID]
NSC100900 [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: 230.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.3±6.0 kJ/mol
Flash Point: 93.4±19.8 °C
Index of Refraction: 1.483
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 22.38
ACD/KOC (pH 5.5): 321.98
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.38
ACD/KOC (pH 7.4): 321.98
Polar Surface Area: 20 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 135.9±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0119  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2656
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6576.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-006  atm-m3/mole
   Group Method:   1.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.762E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -4.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7241
   Biowin2 (Non-Linear Model)     :   0.5407
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8575  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5854
   Biowin6 (MITI Non-Linear Model):   0.4296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5790
 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):  1.48 Pa (0.0111 mm Hg)
  Log Koa (Koawin est  ): 6.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-006 
       Octanol/air (Koa) model:  5.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-005 
       Mackay model           :  0.000162 
       Octanol/air (Koa) model:  4.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5579 E-12 cm3/molecule-sec
      Half-Life =     0.609 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.9
      Log Koc:  1.413 

 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 = 1.078 (BCF = 11.96)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5328  hours   (222 days)
    Half-Life from Model Lake : 5.823E+004  hours   (2426 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.854           14.6         1000       
   Water     25.5            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.133           3.24e+003    0          
     Persistence Time: 514 hr

Click to predict properties on the Chemicalize site


Advertisement