ChemSpider 2D Image | 2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE | C14H22N4O8P2S

2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE

  • Molecular FormulaC14H22N4O8P2S
  • Average mass468.359 Da
  • Monoisotopic mass468.063354 Da
  • ChemSpider ID394759

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-{(9aS)-9a-[(1S)-1-Hydroxyethyl]-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate [ACD/IUPAC Name]
2-{(9aS)-9a-[(1S)-1-Hydroxyethyl]-2,7-dimethyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyltrihydrogendiphosphat [German] [ACD/IUPAC Name]
2-HYDROXYETHYL DIHYDROTHIACHROME DIPHOSPHATE
9a-(2-hydroxyethyl)dihydrothiochrome diphosphate
Diphosphoric acid, mono[2-[(9aS)-9a,10-dihydro-9a-[(1S)-1-hydroxyethyl]-2,7-dimethyl-5H-pyrimido[4,5-d]thiazolo[3,2-a]pyrimidin-8-yl]ethyl] ester [ACD/Index Name]
Trihydrogénodiphosphate de 2-{(9aS)-9a-[(1S)-1-hydroxyéthyl]-2,7-diméthyl-9a,10-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}éthyle [French] [ACD/IUPAC Name]
2-{(9aR)-9a-[(1S)-1-hydroxyethyl]-2,7-dimethyl-1,9a-dihydro-5H-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-8-yl}ethyl trihydrogen diphosphate
HE3
  • Miscellaneous

    • Chemical Class:

      A pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group. ChEBI CHEBI:43195

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

Density: 1.7±0.1 g/cm3
Boiling Point: 770.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.7±3.0 kJ/mol
Flash Point: 420.0±35.7 °C
Index of Refraction: 1.666
Molar Refractivity: 102.6±0.4 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -0.13
ACD/LogD (pH 5.5): -4.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 219 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 96.5±5.0 dyne/cm
Molar Volume: 276.2±5.0 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) =  0.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  9166
       log Kow used: 0.12 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.385E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.12  (KowWin est)
  Log Kaw used:  -27.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1150
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6474  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6831  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6520
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4656
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 27.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  9.04E+014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.5846 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.092 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  11.87
      Log Koc:  1.074 

 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: 0.12 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.448E+026  hours   (6.034E+024 days)
    Half-Life from Model Lake :  1.58E+027  hours   (6.582E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.69e-019       1.38         1000       
   Water     52.9            4.32e+003    1000       
   Soil      47              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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