ChemSpider 2D Image | a-Diiodohydrin | C3H6I2O

a-Diiodohydrin

  • Molecular FormulaC3H6I2O
  • Average mass311.888 Da
  • Monoisotopic mass311.850800 Da
  • ChemSpider ID61592

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

1,3-Diiod-2-propanol [German] [ACD/IUPAC Name]
1,3-Diiodo-2-hydroxypropane
1,3-Diiodo-2-propanol [ACD/IUPAC Name]
1,3-Diiodo-2-propanol [French] [ACD/IUPAC Name]
208-586-1 [EINECS]
2-Propanol, 1,3-diiodo- [ACD/Index Name]
534-08-7 [RN]
a-Diiodohydrin
DIIODOHYDROXYPROPANE
"1,3-DIIODOPROPAN-2-OL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1Z11279H67 [DBID]
AI3-61824 [DBID]
BRN 1732080 [DBID]
UNII:1Z11279H67 [DBID]
UNII-1Z11279H67 [DBID]

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

    Density: 2.7±0.1 g/cm3
    Boiling Point: 310.0±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 63.9±6.0 kJ/mol
    Flash Point: 141.3±25.1 °C
    Index of Refraction: 1.689
    Molar Refractivity: 43.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 1.78
    ACD/BCF (pH 5.5): 13.36
    ACD/KOC (pH 5.5): 222.63
    ACD/LogD (pH 7.4): 1.78
    ACD/BCF (pH 7.4): 13.36
    ACD/KOC (pH 7.4): 222.63
    Polar Surface Area: 20 Å2
    Polarizability: 17.2±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 113.6±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00125  (Modified Grain method)
    Subcooled liquid VP: 0.00129 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):  995.5
       log Kow used: 1.79 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.25e+004 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3865.7 mg/L
    Wat Sol (Exper. database match) =  12500.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-008  atm-m3/mole
   Group Method:   3.46E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.153E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -5.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.4250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5272  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0064
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8550
 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):  0.172 Pa (0.00129 mm Hg)
  Log Koa (Koawin est  ): 7.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-005 
       Octanol/air (Koa) model:  1.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00063 
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.00112 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7945 E-12 cm3/molecule-sec
      Half-Life =     3.827 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    45.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.957
      Log Koc:  0.597 

 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 = 0.681 (BCF = 4.795)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.988E+005  hours   (1.245E+004 days)
    Half-Life from Model Lake :  3.26E+006  hours   (1.358E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.0355          91.8         1000       
   Water     27.2            900          1000       
   Soil      72.7            1.8e+003     1000       
   Sediment  0.0846          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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