ChemSpider 2D Image | 1,2:5,6-Dianhydro-3,4-bis-O-(3-carboxypropanoyl)hexitol | C14H18O10

1,2:5,6-Dianhydro-3,4-bis-O-(3-carboxypropanoyl)hexitol

  • Molecular FormulaC14H18O10
  • Average mass346.287 Da
  • Monoisotopic mass346.089996 Da
  • ChemSpider ID90510

More details:

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

1,2:5,6-Dianhydro-3,4-bis-O-(3-carboxypropanoyl)hexitol [ACD/IUPAC Name]
1,2:5,6-Dianhydro-3,4-bis-O-(3-carboxypropanoyl)hexitol [German] [ACD/IUPAC Name]
1,2:5,6-Dianhydro-3,4-bis-O-(3-carboxypropanoyl)hexitol [French] [ACD/IUPAC Name]
Hexitol, 1,2:5,6-dianhydro-, bis(3-carboxypropanoate) [ACD/Index Name]
3,4-Disuccinyl 1,2-5,6-dianhydrogalactitol
3,4-Disuccinyldianhydrogalactitol
4-{2-[(3-CARBOXYPROPANOYL)OXY]-1,2-BIS(OXIRAN-2-YL)ETHOXY}-4-OXOBUTANOIC ACID
66913-57-3 [RN]
Galactitol, 1,2:5,6-dianhydro-, bis (hydrogen butanedioate)
Galactitol, 1,2:5,6-dianhydro-, bis(hemisuccinate)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC349439 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 604.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 225.5±25.0 °C
Index of Refraction: 1.554
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 1.44
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 152 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 226.5±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) =  -1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22E-009  (Modified Grain method)
    Subcooled liquid VP: 2.55E-007 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):  5.143e+005
       log Kow used: -1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4292e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Diepoxides-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-022  atm-m3/mole
   Group Method:   5.11E-026  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.625E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.76  (KowWin est)
  Log Kaw used:  -19.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3817
   Biowin2 (Non-Linear Model)     :   0.6632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4262  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5577  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8953
   Biowin6 (MITI Non-Linear Model):   0.7700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6500
 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):  3.4E-005 Pa (2.55E-007 mm Hg)
  Log Koa (Koawin est  ): 17.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  1.3E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.761 
       Mackay model           :  0.876 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8640 E-12 cm3/molecule-sec
      Half-Life =     0.771 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.258 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.819 (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]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.458  days   
  Kb Half-Life at pH 7:       1.655  years  

  Total Ka (acid-catalyzed) at 25 deg C :  2.630E-003  L/mol-sec
  Ka Half-Life at pH 7:      83.513  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.358E+018  hours   (5.66E+016 days)
    Half-Life from Model Lake : 1.482E+019  hours   (6.175E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.51e-013       18.5         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

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