ChemSpider 2D Image | 1,4:3,6-Dianhydro-2,5-dichloro-2,5-dideoxyhexitol | C6H8Cl2O2

1,4:3,6-Dianhydro-2,5-dichloro-2,5-dideoxyhexitol

  • Molecular FormulaC6H8Cl2O2
  • Average mass183.033 Da
  • Monoisotopic mass181.990128 Da
  • ChemSpider ID199673

More details:

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

1,4:3,6-Dianhydro-2,5-dichlor-2,5-didesoxyhexitol [German] [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-dichloro-2,5-dideoxyhexitol [ACD/IUPAC Name]
1,4:3,6-Dianhydro-2,5-dichloro-2,5-didésoxyhexitol [French] [ACD/IUPAC Name]
Hexitol, 1,4:3,6-dianhydro-2,5-dichloro-2,5-dideoxy- [ACD/Index Name]
6306-62-3 [RN]

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

NSC22990 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 310.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.0±3.0 kJ/mol
Flash Point: 140.0±26.6 °C
Index of Refraction: 1.514
Molar Refractivity: 38.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 4.47
ACD/KOC (pH 5.5): 101.65
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.47
ACD/KOC (pH 7.4): 101.65
Polar Surface Area: 18 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 38.9±5.0 dyne/cm
Molar Volume: 128.8±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.13  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.321e+004
       log Kow used: 0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51379 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.17E-008  atm-m3/mole
   Group Method:   4.25E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.349E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -5.533  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.953
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2571
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4310  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3630  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2620
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2100
 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):  16.1 Pa (0.121 mm Hg)
  Log Koa (Koawin est  ): 5.953
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  2.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-006 
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  1.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1964 E-12 cm3/molecule-sec
      Half-Life =     2.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.700 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  7.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.105E+004  hours   (460.4 days)
    Half-Life from Model Lake : 1.206E+005  hours   (5027 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.749           49.4         1000       
   Water     47.1            900          1000       
   Soil      52.1            1.8e+003     1000       
   Sediment  0.0927          8.1e+003     0          
     Persistence Time: 824 hr

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