ChemSpider 2D Image | Nisterime | C25H33ClN2O4

Nisterime

  • Molecular FormulaC25H33ClN2O4
  • Average mass460.993 Da
  • Monoisotopic mass460.212891 Da
  • ChemSpider ID4514747
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(2α,3Z,5α,17β)-2-Chlor-3-[(4-nitrophenoxy)imino]androstan-17-ol [German] [ACD/IUPAC Name]
(2α,3Z,5α,17β)-2-Chloro-3-[(4-nitrophenoxy)imino]androstan-17-ol [ACD/IUPAC Name]
(2α,3Z,5α,17β)-2-Chloro-3-[(4-nitrophénoxy)imino]androstan-17-ol [French] [ACD/IUPAC Name]
4193
51354-32-6 [RN]
ABF7S9U8W6
Androstan-3-one, 2-chloro-17-hydroxy-, O-(4-nitrophenyl)oxime, (2α,3Z,5α,17β)- [ACD/Index Name]
Nisterima [Spanish] [INN]
Nisterimum [Latin] [INN]
More...

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

ORF 9326 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 587.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 308.9±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 121.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.23
ACD/LogD (pH 5.5): 5.68
ACD/BCF (pH 5.5): 12192.22
ACD/KOC (pH 5.5): 29268.93
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 12192.22
ACD/KOC (pH 7.4): 29268.93
Polar Surface Area: 88 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 324.3±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) =  5.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-014  (Modified Grain method)
    Subcooled liquid VP: 9.93E-012 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):  0.005139
       log Kow used: 5.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0078304 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.952E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.86  (KowWin est)
  Log Kaw used:  -8.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0975
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5734  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7962  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2833
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1926
 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):  1.32E-009 Pa (9.93E-012 mm Hg)
  Log Koa (Koawin est  ): 14.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E+003 
       Octanol/air (Koa) model:  26.4 
   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 =  33.2801 E-12 cm3/molecule-sec
      Half-Life =     0.321 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.857 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  3.674E+006
      Log Koc:  6.565 

 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 = 3.811 (BCF = 6466)
       log Kow used: 5.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.619E+006  hours   (3.174E+005 days)
    Half-Life from Model Lake : 8.311E+007  hours   (3.463E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.45  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.69  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       0.0275          7.71         1000       
   Water     1.71            4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  44.4            3.89e+004    0          
     Persistence Time: 9.31e+003 hr




                    

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