ChemSpider 2D Image | R-4066 | C32H37NO

R-4066

  • Molecular FormulaC32H37NO
  • Average mass451.642 Da
  • Monoisotopic mass451.287506 Da
  • ChemSpider ID336763

More details:

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

101564-56-1 [RN]
3-Hexanone, 6-(3,4-dihydrospiro[naphthalene-1(2H),4'-piperidin]-1'-yl)-4,4-diphenyl- [ACD/Index Name]
6-(3,4-Dihydro-1'H,2H-spiro[naphthalene-1,4'-piperidin]-1'-yl)-4,4-diphenyl-3-hexanon [German] [ACD/IUPAC Name]
6-(3,4-Dihydro-1'H,2H-spiro[naphthalene-1,4'-piperidin]-1'-yl)-4,4-diphenyl-3-hexanone [ACD/IUPAC Name]
6-(3,4-Dihydro-1'H,2H-spiro[naphthalene-1,4'-piperidin]-1'-yl)-4,4-diphényl-3-hexanone [French] [ACD/IUPAC Name]
R-4066 [Wiki]
Spirodone

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

AIDS158252 [DBID]
AIDS-158252 [DBID]
NCI60_022534 [DBID]
NSC665324 (OXALATE SALT) [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: 611.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 230.5±20.9 °C
Index of Refraction: 1.617
Molar Refractivity: 140.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.40
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 118.51
ACD/KOC (pH 5.5): 147.76
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 1776.04
ACD/KOC (pH 7.4): 2214.47
Polar Surface Area: 20 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 403.0±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-011  (Modified Grain method)
    Subcooled liquid VP: 1.82E-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):  0.001711
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00045733 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.508E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -8.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2771
   Biowin2 (Non-Linear Model)     :   0.0047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4687  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5203  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1370
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0423
 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):  2.43E-007 Pa (1.82E-009 mm Hg)
  Log Koa (Koawin est  ): 17.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.4 
       Octanol/air (Koa) model:  2.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.9684 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.425E+007
      Log Koc:  7.871 

 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 = 3.271 (BCF = 1865)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.643E+007  hours   (1.935E+006 days)
    Half-Life from Model Lake : 5.065E+008  hours   (2.11E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00563         2.05         1000       
   Water     0.696           4.32e+003    1000       
   Soil      44.3            8.64e+003    1000       
   Sediment  55              3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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