ChemSpider 2D Image | Meso-(1R,2S)-1-[(2R)-oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol | C6H10O4

Meso-(1R,2S)-1-[(2R)-oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol

  • Molecular FormulaC6H10O4
  • Average mass146.141 Da
  • Monoisotopic mass146.057907 Da
  • ChemSpider ID19958948

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

Meso-(1R,2S)-1-[(2R)-oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol
(1R,2S)-1-[(2R)-oxiran-2-yl]-2-[(2S)-oxiran-2-yl]ethane-1,2-diol
1,2:5,6-Dianhydro-D-galactitol [ACD/IUPAC Name]
1,2:5,6-Dianhydro-D-galactitol [German] [ACD/IUPAC Name]
1,2:5,6-Dianhydro-D-galactitol [French] [ACD/IUPAC Name]
1,2:5,6-Dianhydrogalactitol
23261-20-3 [RN]
4S465RYF7M
D-Galactitol, 1,2:5,6-dianhydro- [ACD/Index Name]
dianhidrogalactitol [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9908 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-16513
      Cell Cycle/DNA Damage; MedChem Express HY-16513
      DNA alkylator/crosslinker MedChem Express HY-16513
      VAL-083 is a bi-functional alkylating agent; inhibit U251 and SF188 cell growth in monolayer better than TMZ and caused apoptosis. MedChem Express http://www.medchemexpress.com/rg2833.html, HY-16513
      VAL-083 is a bi-functional alkylating agent; inhibit U251 and SF188 cell growth in monolayer better than TMZ and caused apoptosis. ;IC50 Value: 5 uM (inhibit U251, SF188, T98G cell growth in monolayer after 72h) [1].;In vitro: VAL-083 inhibited U251 and SF188 cell growth in monolayer and as neurospheres better than TMZ and caused apoptosis after 72 hr. In the colony formation assay, VAL-083 (5 uM) suppressed SF188 growth by about 95%. T98G cells are classically TMZ-resistant and express MGMT, but VAL-083 inhibited their growth in monolayer after 72 hr in a dose-dependent manner (IC50, 5 uM). VAL-083 also inhibited the growth of CSCs (BT74, GBM4, and GBM8) by 80-100% in neurosphere self-renewal assays. Conversely, there was minimal effect on normal human neural stem cells [1].;In vivo:Clinical trial: Safety Study of VAL-083 in Patients With Recurrent Malignant Glioma or Progressive Secondary Brain Tumor . Phase 1/Phase 2 MedChem Express HY-16513

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

Density: 1.6±0.1 g/cm3
Boiling Point: 348.0±12.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 68.6±6.0 kJ/mol
Flash Point: 164.3±19.6 °C
Index of Refraction: 1.600
Molar Refractivity: 31.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.02
ACD/LogD (pH 5.5): -1.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.91
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.91
Polar Surface Area: 66 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 78.8±3.0 dyne/cm
Molar Volume: 93.2±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) =  -0.57
    Log Kow (Exper. database match) =  -1.29
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00101  (Modified Grain method)
    Subcooled liquid VP: 0.00168 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):  9.966e+005
       log Kow used: -1.29 (expkow database)
       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:
       Diepoxides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-012  atm-m3/mole
   Group Method:   2.56E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.949E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.29  (exp database)
  Log Kaw used:  -10.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3007
   Biowin2 (Non-Linear Model)     :   0.0244
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1788  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5656
   Biowin6 (MITI Non-Linear Model):   0.5288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0943
 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):  0.224 Pa (0.00168 mm Hg)
  Log Koa (Koawin est  ): 8.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  0.000159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000484 
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.0125 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8216 E-12 cm3/molecule-sec
      Half-Life =     0.490 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.882 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000777 (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 Ka (acid-catalyzed) at 25 deg C :  2.589E-003  L/mol-sec
  Ka Half-Life at pH 7:      84.827  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.29 (expkow database)

 Volatilization from Water:
    Henry LC:  1.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.648E+008  hours   (1.52E+007 days)
    Half-Life from Model Lake :  3.98E+009  hours   (1.658E+008 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       4.57e-005       11.8         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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