ChemSpider 2D Image | Iodinated Glycerol A | C6H11IO3

Iodinated Glycerol A

  • Molecular FormulaC6H11IO3
  • Average mass258.054 Da
  • Monoisotopic mass257.975281 Da
  • ChemSpider ID91785

More details:

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

[2-(2-Iodethyl)-1,3-dioxolan-4-yl]methanol [German] [ACD/IUPAC Name]
[2-(2-Iodoethyl)-1,3-dioxolan-4-yl]methanol [ACD/IUPAC Name]
[2-(2-Iodoéthyl)-1,3-dioxolan-4-yl]méthanol [French] [ACD/IUPAC Name]
1,3-Dioxolane-4-methanol, 2-(2-iodoethyl)- [ACD/Index Name]
104-08-5 [RN]
2-(2-iodoethyl)-1,3-dioxolane-4-methanol
203-172-7 [EINECS]
Iodinated Glycerol A
1,3-Dioxolane-4-methanol, 2-2-iodoethyl;-
1,3-DIOXOLANE-4-METHANOL,2-(IODOETHYL)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K85MZB9Q91 [DBID]
UNII:K85MZB9Q91 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 303.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 63.1±6.0 kJ/mol
Flash Point: 137.5±20.9 °C
Index of Refraction: 1.538
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.93
ACD/KOC (pH 5.5): 75.16
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 2.93
ACD/KOC (pH 7.4): 75.16
Polar Surface Area: 39 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 50.5±3.0 dyne/cm
Molar Volume: 145.8±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  293.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000205  (Modified Grain method)
    MP  (exp database):  < 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7018
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   3.79E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.919E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0887
   Biowin2 (Non-Linear Model)     :   0.0017
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7715  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5854  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3014
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4912
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 9.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  0.000611 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  0.0466 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8310 E-12 cm3/molecule-sec
      Half-Life =     0.399 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.784 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (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 = 0.195 (BCF = 1.567)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.623E+006  hours   (2.76E+005 days)
    Half-Life from Model Lake : 7.226E+007  hours   (3.011E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00312         9.57         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 619 hr

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