ChemSpider 2D Image | 1',2',10,13,17-Pentamethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-diaziridin]-17-ol | C22H38N2O

1',2',10,13,17-Pentamethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-diaziridin]-17-ol

  • Molecular FormulaC22H38N2O
  • Average mass346.550 Da
  • Monoisotopic mass346.298401 Da
  • ChemSpider ID249046

More details:

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

1',2',10,13,17-Pentamethylhexadecahydrospiro[cyclopenta[a]phenanthrene-3,3'-diaziridin]-17-ol [ACD/IUPAC Name]
Spiro[3H-cyclopenta[a]phenanthrene-3,3'-diaziridin]-17-ol, hexadecahydro-1',2',10,13,17-pentamethyl- [ACD/Index Name]
4161-96-0 [RN]
4210-90-6 [RN]

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

NSC136593 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 434.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.7±6.0 kJ/mol
Flash Point: 183.2±25.2 °C
Index of Refraction: 1.578
Molar Refractivity: 102.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 330.48
ACD/KOC (pH 5.5): 1566.94
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1079.65
ACD/KOC (pH 7.4): 5119.13
Polar Surface Area: 26 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 46.6±5.0 dyne/cm
Molar Volume: 310.3±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.34E-009  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  1.647
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2536.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1532
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5848  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7340  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1810
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8210
 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):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 10.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  0.00918 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2513 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2570
      Log Koc:  3.410 

 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 = 2.542 (BCF = 348.7)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+005  hours   (4284 days)
    Half-Life from Model Lake : 1.122E+006  hours   (4.675E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.0304          6.08         1000       
   Water     5.1             4.32e+003    1000       
   Soil      91.1            8.64e+003    1000       
   Sediment  3.78            3.89e+004    0          
     Persistence Time: 5.83e+003 hr

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