ChemSpider 2D Image | (4R,5S)-4-[(2,2-Diphenylcyclohexyl)oxy]-2-oxido-3-oxa-2-azaspiro[5.5]undec-1-en-5-yl acetate | C29H35NO5

(4R,5S)-4-[(2,2-Diphenylcyclohexyl)oxy]-2-oxido-3-oxa-2-azaspiro[5.5]undec-1-en-5-yl acetate

  • Molecular FormulaC29H35NO5
  • Average mass477.592 Da
  • Monoisotopic mass477.251526 Da
  • ChemSpider ID350396

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(4R,5S)-4-[(2,2-Diphenylcyclohexyl)oxy]-2-oxido-3-oxa-2-azaspiro[5.5]undec-1-en-5-yl acetate [ACD/IUPAC Name]
(4R,5S)-4-[(2,2-Diphenylcyclohexyl)oxy]-2-oxido-3-oxa-2-azaspiro[5.5]undec-1-en-5-yl-acetat [German] [ACD/IUPAC Name]
3-Oxa-2-azaspiro[5.5]undec-1-en-5-ol, 4-[(2,2-diphenylcyclohexyl)oxy]-, acetate (ester), 2-oxide, (4R,5S)- [ACD/Index Name]
Acétate de (4R,5S)-4-[(2,2-diphénylcyclohexyl)oxy]-2-oxydo-3-oxa-2-azaspiro[5.5]undéc-1-én-5-yle [French] [ACD/IUPAC Name]

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

NCI60_035738 [DBID]
NSC699775 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 606.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 211.5±36.3 °C
Index of Refraction: 1.598
Molar Refractivity: 135.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.87
ACD/BCF (pH 5.5): 98412.25
ACD/KOC (pH 5.5): 130497.88
ACD/LogD (pH 7.4): 6.87
ACD/BCF (pH 7.4): 98412.25
ACD/KOC (pH 7.4): 130497.88
Polar Surface Area: 74 Å2
Polarizability: 53.5±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 395.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  729.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-021  (Modified Grain method)
    Subcooled liquid VP: 1.01E-017 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):  1.729
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00098921 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.745E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -17.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2348
   Biowin2 (Non-Linear Model)     :   0.0481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8928  (months      )
   Biowin4 (Primary Survey Model) :   3.0793  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0694
   Biowin6 (MITI Non-Linear Model):   0.0063
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8753
 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):  1.35E-015 Pa (1.01E-017 mm Hg)
  Log Koa (Koawin est  ): 20.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E+009 
       Octanol/air (Koa) model:  1.45E+008 
   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 =  48.9571 E-12 cm3/molecule-sec
      Half-Life =     0.218 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.622 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    :  1.279E+007
      Log Koc:  7.107 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.805E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.829  years  
  Kb Half-Life at pH 7:      78.287  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.859E+016  hours   (7.746E+014 days)
    Half-Life from Model Lake : 2.028E+017  hours   (8.45E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.0454          5.24         1000       
   Water     11.5            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.24e+003 hr

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