ChemSpider 2D Image | 3-Methoxy-4-nitroestra-1,3,5(10)-trien-17-one | C19H23NO4

3-Methoxy-4-nitroestra-1,3,5(10)-trien-17-one

  • Molecular FormulaC19H23NO4
  • Average mass329.390 Da
  • Monoisotopic mass329.162720 Da
  • ChemSpider ID90877
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

14846-62-9 [RN]
3-Methoxy-4-nitroestra-1,3,5(10)-trien-17-on [German] [ACD/IUPAC Name]
3-Methoxy-4-nitroestra-1,3,5(10)-trien-17-one [ACD/IUPAC Name]
3-METHOXY-4-NITRO-ESTRA-1,3,5(10)-TRIEN-17-ONE
3-Méthoxy-4-nitroestra-1,3,5(10)-trién-17-one [French] [ACD/IUPAC Name]
Estra-1,3,5(10)-trien-17-one, 3-methoxy-4-nitro- [ACD/Index Name]
Estra-1,3,5[10]-trien-17-one, 3-methoxy-4-nitro-
(1S,10R,11S,15S)-5-methoxy-15-methyl-6-nitrotetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-one
3-Methoxy-13-methyl-4-nitro-6,7,8,9,11,12,13,14,15,16-decahydro-cyclopenta[a]phenanthren-17-one
4-nitroestrone 3-methyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G484L3U0O2 [DBID]
NCI60_002792 [DBID]
NSC 321803 [DBID]
NSC321803 [DBID]
UNII:G484L3U0O2 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 487.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 197.3±30.7 °C
Index of Refraction: 1.577
Molar Refractivity: 89.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 349.49
ACD/KOC (pH 5.5): 2302.48
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 349.49
ACD/KOC (pH 7.4): 2302.48
Polar Surface Area: 72 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 269.6±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  1.869
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.589E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -7.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3498
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8592  (months      )
   Biowin4 (Primary Survey Model) :   3.0285  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0005
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0004
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.0455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.1415 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.652 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.583E+004
      Log Koc:  4.199 

 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 = 2.234 (BCF = 171.4)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.247E+006  hours   (5.197E+004 days)
    Half-Life from Model Lake : 1.361E+007  hours   (5.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.20  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    21.94  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       0.00773         7.31         1000       
   Water     8.94            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.68            1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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