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Search term: CHZCOBLFDAKGET-UHFFFAOYAW (Found by InChIKey (full match))

ChemSpider 2D Image | 6b-Acetyl-4a,6a-dimethyl-9-phenyl-1,2,3,4,4a,4b,5,6,6a,6b,9,9a,10,10a,10b,11-hexadecahydronaphtho[2',1':4,5]indeno[1,2-d][1,2,3]triazol-2-yl acetate | C29H37N3O3

6b-Acetyl-4a,6a-dimethyl-9-phenyl-1,2,3,4,4a,4b,5,6,6a,6b,9,9a,10,10a,10b,11-hexadecahydronaphtho[2',1':4,5]indeno[1,2-d][1,2,3]triazol-2-yl acetate

  • Molecular FormulaC29H37N3O3
  • Average mass475.622 Da
  • Monoisotopic mass475.283478 Da
  • ChemSpider ID278854

More details:






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

6b-Acetyl-4a,6a-dimethyl-9-phenyl-1,2,3,4,4a,4b,5,6,6a,6b,9,9a,10,10a,10b,11-hexadecahydronaphtho[2',1':4,5]indeno[1,2-d][1,2,3]triazol-2-yl acetate [ACD/IUPAC Name]
6b-Acetyl-4a,6a-dimethyl-9-phenyl-1,2,3,4,4a,4b,5,6,6a,6b,9,9a,10,10a,10b,11-hexadecahydronaphtho[2',1':4,5]indeno[1,2-d][1,2,3]triazol-2-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 6b-acétyl-4a,6a-diméthyl-9-phényl-1,2,3,4,4a,4b,5,6,6a,6b,9,9a,10,10a,10b,11-hexadécahydronaphto[2',1':4,5]indéno[1,2-d][1,2,3]triazol-2-yle [French] [ACD/IUPAC Name]
Ethanone, 1-[2-(acetyloxy)-2,3,4,4a,4b,5,6,6a,9,9a,10,10a,10b,11-tetradecahydro-4a,6a-dimethyl-9-phenylnaphth[2',1':4,5]indeno[1,2-d][1,2,3]triazol-6b(1H)-yl]- [ACD/Index Name]
58028-02-7 [RN]

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

NSC239220 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 570.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 298.9±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 134.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7194.42
ACD/KOC (pH 5.5): 20064.47
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7194.45
ACD/KOC (pH 7.4): 20064.56
Polar Surface Area: 71 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 361.7±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) =  5.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.25E-009 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):  0.007993
       log Kow used: 5.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.54201 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.42E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.026E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.98  (KowWin est)
  Log Kaw used:  -7.854  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.834
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2784
   Biowin2 (Non-Linear Model)     :   0.0296
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6515  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9128  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2107
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6803
 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):  3E-007 Pa (2.25E-009 mm Hg)
  Log Koa (Koawin est  ): 13.834
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  16.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.3259 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.046E+005
      Log Koc:  5.020 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.906 (BCF = 8045)
       log Kow used: 5.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.42E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.734E+006  hours   (1.556E+005 days)
    Half-Life from Model Lake : 4.073E+007  hours   (1.697E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.30  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       0.00557         1.13         1000       
   Water     1.6             4.32e+003    1000       
   Soil      48.8            8.64e+003    1000       
   Sediment  49.6            3.89e+004    0          
     Persistence Time: 8.99e+003 hr




                    

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