ChemSpider 2D Image | threitol | C4H10O4

threitol

  • Molecular FormulaC4H10O4
  • Average mass122.120 Da
  • Monoisotopic mass122.057907 Da
  • ChemSpider ID147828
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2R,3R)-1,2,3,4-Butanetetrol [ACD/IUPAC Name]
(2R,3R)-1,2,3,4-Butanetétrol [French] [ACD/IUPAC Name]
(2R,3R)-1,2,3,4-Butantetrol [German] [ACD/IUPAC Name]
(2R,3R)-Butane-1,2,3,4-tetrol
1,2,3,4-Butanetetrol, (2R,3R)- [ACD/Index Name]
D-Threitol
L-(-)-Threitol
threitol
(-)-Threitol
(R*,R*)-1,2,3,4-Butanetetrol
More...

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

377619_ALDRICH [DBID]
89173_FLUKA [DBID]
ZINC00895269 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 330.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 66.3±6.0 kJ/mol
Flash Point: 208.7±21.1 °C
Index of Refraction: 1.537
Molar Refractivity: 26.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -3.00
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.37
ACD/LogD (pH 7.4): -2.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.37
Polar Surface Area: 81 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 85.3±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) =  -2.11
    Log Kow (Exper. database match) =  -2.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  66.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.25E-007  (Modified Grain method)
    MP  (exp database):  121.5 deg C
    BP  (exp database):  330.5 deg C
    Subcooled liquid VP: 4.77E-006 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: -2.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6.1e+005 mg/L (22 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  610000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-010  atm-m3/mole
   Group Method:   4.06E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.436E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.29  (exp database)
  Log Kaw used:  -7.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3243
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5692  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1893  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9909
   Biowin6 (MITI Non-Linear Model):   0.9753
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0874
 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):  0.000636 Pa (4.77E-006 mm Hg)
  Log Koa (Koawin est  ): 5.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00472 
       Octanol/air (Koa) model:  1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.146 
       Mackay model           :  0.274 
       Octanol/air (Koa) model:  8E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1469 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.404 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.21 (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: -2.29 (expkow database)

 Volatilization from Water:
    Henry LC:  3.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.101E+006  hours   (8.753E+004 days)
    Half-Life from Model Lake : 2.292E+007  hours   (9.549E+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       0.0178          8.81         1000       
   Water     34.6            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0598          1.87e+003    0          
     Persistence Time: 384 hr




                    

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