ChemSpider 2D Image | Furazabol | C20H30N2O2

Furazabol

  • Molecular FormulaC20H30N2O2
  • Average mass330.464 Da
  • Monoisotopic mass330.230713 Da
  • ChemSpider ID14032
  • defined stereocentres - 7 of 7 defined stereocentres


More details:



Featured data source



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

(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazol-1-ol [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Trimethyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1H-cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazol-1-ol [German] [ACD/IUPAC Name]
(1S,3aS,3bR,5aS,10aS,10bS,12aS)-1,10a,12a-Triméthyl-2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tétradécahydro-1H-cyclopenta[7,8]phénanthro[2,3-c][1,2,5]oxadiazol-1-ol [French] [ACD/IUPAC Name]
(5a,17b)-17-Methylandrostano[2,3-c] [1,2,5]oxadiazol-17-ol
1239-29-8 [RN]
17a-Methyl-5a-androstano[2,3-c][1,2,5]oxadiazol-17b-ol
17b-Hydroxy-17a-methyl-5a-androstano[2,3-c]furazan
1H-Cyclopenta[7,8]phenanthro[2,3-c][1,2,5]oxadiazol-1-ol, 2,3,3a,3b,4,5,5a,6,10,10a,10b,11,12,12a-tetradecahydro-1,10a,12a-trimethyl-, (1S,3aS,3bR,5aS,10aS,10bS,12aS)- [ACD/Index Name]
214-983-0 [EINECS]
2W07HSP5PX
More...

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

2059 [DBID]
D01158 [DBID]
DH 245 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 445.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 223.3±31.5 °C
    Index of Refraction: 1.549
    Molar Refractivity: 91.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.96
    ACD/LogD (pH 5.5): 4.71
    ACD/BCF (pH 5.5): 2245.56
    ACD/KOC (pH 5.5): 8719.14
    ACD/LogD (pH 7.4): 4.71
    ACD/BCF (pH 7.4): 2245.56
    ACD/KOC (pH 7.4): 8719.15
    Polar Surface Area: 59 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 47.5±3.0 dyne/cm
    Molar Volume: 288.6±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) =  3.98
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  403.00  (Adapted Stein & Brown method)
        Melting Pt (deg C):  167.29  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.58E-009  (Modified Grain method)
        MP  (exp database):  152.5 deg C
        Subcooled liquid VP: 1.51E-007 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):  3.237
           log Kow used: 3.98 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  158.93 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.96E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.018E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.98  (KowWin est)
      Log Kaw used:  -5.917  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.897
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1478
       Biowin2 (Non-Linear Model)     :   0.0033
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.6828  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.7736  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0102
       Biowin6 (MITI Non-Linear Model):   0.0060
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2112
     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):  2.01E-005 Pa (1.51E-007 mm Hg)
      Log Koa (Koawin est  ): 9.897
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.149 
           Octanol/air (Koa) model:  0.00194 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.843 
           Mackay model           :  0.923 
           Octanol/air (Koa) model:  0.134 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  29.7802 E-12 cm3/molecule-sec
          Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     4.310 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.495E+004
          Log Koc:  4.175 
    
     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 = 2.365 (BCF = 231.6)
           log Kow used: 3.98 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.596E+004  hours   (1498 days)
        Half-Life from Model Lake : 3.924E+005  hours   (1.635E+004 days)
    
     Removal In Wastewater Treatment:
        Total removal:              29.16  percent
        Total biodegradation:        0.31  percent
        Total sludge adsorption:    28.84  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       0.0463          8.62         1000       
       Water     5.48            4.32e+003    1000       
       Soil      92.2            8.64e+003    1000       
       Sediment  2.23            3.89e+004    0          
         Persistence Time: 5.55e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement