ChemSpider 2D Image | (2S,3S)-2,3-Dihydroxy-1,4-butanediyl dibenzoate | C18H18O6

(2S,3S)-2,3-Dihydroxy-1,4-butanediyl dibenzoate

  • Molecular FormulaC18H18O6
  • Average mass330.332 Da
  • Monoisotopic mass330.110352 Da
  • ChemSpider ID1462462

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3S)-2,3-Dihydroxy-1,4-butandiyl-dibenzoat [German] [ACD/IUPAC Name]
(2S,3S)-2,3-Dihydroxy-1,4-butanediyl dibenzoate [ACD/IUPAC Name]
(2S,3S)-2,3-Dihydroxybutane-1,4-diyl dibenzoate
1,2,3,4-Butanetetrol, 1,4-dibenzoate, (2S,3S)- [ACD/Index Name]
Dibenzoate de (2S,3S)-2,3-dihydroxy-1,4-butanediyle [French] [ACD/IUPAC Name]
(2S,3S)-2,3-DIHYDROXYBUTANE-1,4-DIYLDIBENZOATE
(2S,3S)-4-(benzoyloxy)-2,3-dihydroxybutyl benzoate
(2S?3S)-2?3-Dihydroxybutane-1?4-diyl dibenzoate
[929558-08-7] [RN]
74793-37-6 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02273305 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 525.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.2±3.0 kJ/mol
    Flash Point: 190.2±23.6 °C
    Index of Refraction: 1.592
    Molar Refractivity: 86.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.88
    ACD/KOC (pH 5.5): 651.30
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.88
    ACD/KOC (pH 7.4): 651.30
    Polar Surface Area: 93 Å2
    Polarizability: 34.2±0.5 10-24cm3
    Surface Tension: 56.8±3.0 dyne/cm
    Molar Volume: 254.9±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-010  (Modified Grain method)
    Subcooled liquid VP: 4.19E-009 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):  331.6
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6341.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-014  atm-m3/mole
   Group Method:   1.02E-018  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.732E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -11.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.309
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5123
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1135  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8188
   Biowin6 (MITI Non-Linear Model):   0.8520
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6477
 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):  5.59E-007 Pa (4.19E-009 mm Hg)
  Log Koa (Koawin est  ): 13.309
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37 
       Octanol/air (Koa) model:  5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7620 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.982 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.24
      Log Koc:  1.122 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.834E-002  L/mol-sec
  Kb Half-Life at pH 8:     137.505  days   
  Kb Half-Life at pH 7:       3.765  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.097 (BCF = 0.7994)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.078E+010  hours   (8.66E+008 days)
    Half-Life from Model Lake : 2.267E+011  hours   (9.447E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000233        9.96         1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 667 hr

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