ChemSpider 2D Image | 2-(2-Hydroxyethyl)-5,7-dimethyl-2H-pyrazolo[3',4':4,5]furo[2,3-d]pyrimidine-6,8(5H,7H)-dione | C11H12N4O4

2-(2-Hydroxyethyl)-5,7-dimethyl-2H-pyrazolo[3',4':4,5]furo[2,3-d]pyrimidine-6,8(5H,7H)-dione

  • Molecular FormulaC11H12N4O4
  • Average mass264.237 Da
  • Monoisotopic mass264.085846 Da
  • ChemSpider ID1226437

More details:

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

2-(2-Hydroxyethyl)-5,7-dimethyl-2H-pyrazolo[3',4':4,5]furo[2,3-d]pyrimidin-6,8(5H,7H)-dion [German] [ACD/IUPAC Name]
2-(2-Hydroxyethyl)-5,7-dimethyl-2H-pyrazolo[3',4':4,5]furo[2,3-d]pyrimidine-6,8(5H,7H)-dione [ACD/IUPAC Name]
2-(2-Hydroxyéthyl)-5,7-diméthyl-2H-pyrazolo[3',4':4,5]furo[2,3-d]pyrimidine-6,8(5H,7H)-dione [French] [ACD/IUPAC Name]
2H-Pyrazolo[3',4':4,5]furo[2,3-d]pyrimidine-6,8(5H,7H)-dione, 2-(2-hydroxyethyl)-5,7-dimethyl- [ACD/Index Name]
866132-03-8 [RN]
4-(2-hydroxyethyl)-9,11-dimethyl-7-oxa-3,4,9,11-tetraazatricyclo[6.4.0.02,6]dodeca-1(8),2,5-triene-10,12-dione
4-(2-Hydroxyethyl)-9,11-dimethyl-7-oxa-3,4,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5-triene-10,12-dione
MFCD03617742 [MDL number]

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

ZINC01399428 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 492.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 80.0±3.0 kJ/mol
    Flash Point: 251.7±31.5 °C
    Index of Refraction: 1.746
    Molar Refractivity: 64.1±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.41
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 25.95
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 25.95
    Polar Surface Area: 92 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 70.7±7.0 dyne/cm
    Molar Volume: 157.9±7.0 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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.11E-012  (Modified Grain method)
    Subcooled liquid VP: 4.34E-010 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):  3.666e+004
       log Kow used: -1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.846E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -14.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9124
   Biowin2 (Non-Linear Model)     :   0.9323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7171  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6731  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3903
   Biowin6 (MITI Non-Linear Model):   0.1471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9443
 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):  5.79E-008 Pa (4.34E-010 mm Hg)
  Log Koa (Koawin est  ): 12.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  51.8 
       Octanol/air (Koa) model:  2.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.5249 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.554 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 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    :  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 = 0.500 (BCF = 3.162)
       log Kow used: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.304E+013  hours   (9.602E+011 days)
    Half-Life from Model Lake : 2.514E+014  hours   (1.047E+013 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       1.62e-006       0.779        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


    Advertisement