ChemSpider 2D Image | 6-Chloro-1-hexanol | C6H13ClO

6-Chloro-1-hexanol

  • Molecular FormulaC6H13ClO
  • Average mass136.620 Da
  • Monoisotopic mass136.065491 Da
  • ChemSpider ID67394

More details:






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

1-Chloro-6-hydroxyhexane
1-Hexanol, 6-chloro- [ACD/Index Name]
2009-83-8 [RN]
217-925-2 [EINECS]
6-Chlor-1-hexanol [German] [ACD/IUPAC Name]
6-Chloro-1-hexanol [ACD/IUPAC Name]
6-Chloro-1-hexanol [French] [ACD/IUPAC Name]
6-Chlorohexanol
Hexamethylene chlorohydrin
More...

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

T2HIT6N5UF [DBID]
AI3-61541 [DBID]
BRN 1697307 [DBID]
C45008_ALDRICH [DBID]
MFCD00002984 [DBID]
NSC 3700 [DBID]
NSC3700 [DBID]
UNII:T2HIT6N5UF [DBID]
UNII-T2HIT6N5UF [DBID]
ZINC01666983 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.2±6.0 kJ/mol
Flash Point: 98.9±0.0 °C
Index of Refraction: 1.444
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.54
ACD/KOC (pH 5.5): 224.73
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.54
ACD/KOC (pH 7.4): 224.73
Polar Surface Area: 20 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 136.5±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0316  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  110.05 @ 14.3 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4710
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2996.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-006  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.206E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -3.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7298
   Biowin2 (Non-Linear Model)     :   0.5826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8840  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7644
   Biowin6 (MITI Non-Linear Model):   0.8211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1101
 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):  3.83 Pa (0.0287 mm Hg)
  Log Koa (Koawin est  ): 5.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84E-007 
       Octanol/air (Koa) model:  1.85E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.83E-005 
       Mackay model           :  6.27E-005 
       Octanol/air (Koa) model:  1.48E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2501 E-12 cm3/molecule-sec
      Half-Life =     1.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.876 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.55E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.33
      Log Koc:  1.185 

 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 = 0.899 (BCF = 7.933)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1650  hours   (68.76 days)
    Half-Life from Model Lake :  1.81E+004  hours   (754.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.74            27.7         1000       
   Water     28.7            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 472 hr




                    

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