ChemSpider 2D Image | MFCD17215928 | C5H12O4

MFCD17215928

  • Molecular FormulaC5H12O4
  • Average mass136.146 Da
  • Monoisotopic mass136.073563 Da
  • ChemSpider ID9575695

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-Methyl-1,2,3,4-butanetetrol [ACD/IUPAC Name]
(2S,3R)-2-Méthyl-1,2,3,4-butanetétrol [French] [ACD/IUPAC Name]
(2S,3R)-2-Methyl-1,2,3,4-butantetrol [German] [ACD/IUPAC Name]
(2S,3R)-2-Methyl-1,2,3,4-tetrahydroxybutane
(2S,3R)-2-methylbutane-1,2,3,4-tetrol
1,2,3,4-Butanetetrol, 2-methyl-, (2S,3R)- [ACD/Index Name]
2-C-Methyl-D-erythritol
2-C-Methylerythritol
58698-37-6 [RN]
MFCD17215928
More...

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

5916602 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 368.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.1±6.0 kJ/mol
Flash Point: 193.0±21.1 °C
Index of Refraction: 1.528
Molar Refractivity: 31.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.65
ACD/LogD (pH 5.5): -1.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.22
ACD/LogD (pH 7.4): -1.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.22
Polar Surface Area: 81 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 67.0±3.0 dyne/cm
Molar Volume: 101.5±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) =  -1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
    Subcooled liquid VP: 5.06E-005 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):  1e+006
       log Kow used: -1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.09E-010  atm-m3/mole
   Group Method:   3.70E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.099E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.65  (KowWin est)
  Log Kaw used:  -7.777  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9750
   Biowin2 (Non-Linear Model)     :   0.9374
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1661  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8862  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9067
   Biowin6 (MITI Non-Linear Model):   0.9419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7067
 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):  0.00675 Pa (5.06E-005 mm Hg)
  Log Koa (Koawin est  ): 6.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000445 
       Octanol/air (Koa) model:  3.29E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  2.63E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.2563 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.606 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.67E+006  hours   (6.96E+004 days)
    Half-Life from Model Lake : 1.822E+007  hours   (7.592E+005 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       0.00966         5.21         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 574 hr

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