ChemSpider 2D Image | 1,4-Bis(benzyloxy)-2,3-butanediol | C18H22O4

1,4-Bis(benzyloxy)-2,3-butanediol

  • Molecular FormulaC18H22O4
  • Average mass302.365 Da
  • Monoisotopic mass302.151794 Da
  • ChemSpider ID2939102

More details:






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

1,4-Bis(benzyloxy)-2,3-butandiol [German] [ACD/IUPAC Name]
1,4-Bis(benzyloxy)-2,3-butanediol [ACD/IUPAC Name]
1,4-Bis(benzyloxy)-2,3-butanediol [French] [ACD/IUPAC Name]
2,3-Butanediol, 1,4-bis(phenylmethoxy)- [ACD/Index Name]
(-)-1,4-DI-O-BENZYL-L-THREITOL
(+)-(2r,3r)-1,4-bis(benzyloxy)-2,3-butanediol
(+)-1,4-Di-O-benzyl-D-threitol
(2R,3R)-1,4-bis(phenylmethoxy)butane-2,3-diol
(2S,3S)-1,4-Bis(benzyloxy)butane-2,3-diol
1,4-bis(benzyloxy)butane-2,3-diol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 484.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 246.7±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 85.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.57
ACD/KOC (pH 5.5): 648.89
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.57
ACD/KOC (pH 7.4): 648.89
Polar Surface Area: 59 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 257.5±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 9.49E-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):  598.4
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6882.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-013  atm-m3/mole
   Group Method:   1.28E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.540E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -11.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4825
   Biowin2 (Non-Linear Model)     :   0.0903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8776  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1061
   Biowin6 (MITI Non-Linear Model):   0.0574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2252
 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):  1.27E-006 Pa (9.49E-009 mm Hg)
  Log Koa (Koawin est  ): 12.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37 
       Octanol/air (Koa) model:  0.966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.9257 E-12 cm3/molecule-sec
      Half-Life =     0.191 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (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 = -0.179 (BCF = 0.6615)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.942E+009  hours   (2.059E+008 days)
    Half-Life from Model Lake : 5.391E+010  hours   (2.246E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.000461        4.59         1000       
   Water     28.9            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.0693          3.24e+003    0          
     Persistence Time: 654 hr




                    

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