ChemSpider 2D Image | phenadoxone | C23H29NO2

phenadoxone

  • Molecular FormulaC23H29NO2
  • Average mass351.482 Da
  • Monoisotopic mass351.219818 Da
  • ChemSpider ID9686

More details:

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

207-400-6 [EINECS]
3-Heptanone, 6-(4-morpholinyl)-4,4-diphenyl- [ACD/Index Name]
467-84-5 [RN]
6-(4-Morpholinyl)-4,4-diphenyl-3-heptanon [German] [ACD/IUPAC Name]
6-(4-Morpholinyl)-4,4-diphenyl-3-heptanone [ACD/IUPAC Name]
6-(4-Morpholinyl)-4,4-diphényl-3-heptanone [French] [ACD/IUPAC Name]
6-(Morpholin-4-yl)-4,4-diphenylheptan-3-one
6-Tetrahydrooxazine-4,4-diphenyl-3-heptanone
fenadoxona [Spanish] [INN]
Heptazone
More...

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

375W3TA42N [DBID]
4168 [DBID]
UNII:375W3TA42N [DBID]
DEA No. 9637 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2751 (estimated with error: 89) NIST Spectra mainlib_120899

    • Retention Index (Normal Alkane):

      2522 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 467845; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

    • Retention Index (Linear):

      2510 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 467845; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 500.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.4±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 104.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.77
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 16.36
ACD/KOC (pH 5.5): 106.54
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 286.27
ACD/KOC (pH 7.4): 1864.04
Polar Surface Area: 30 Å2
Polarizability: 41.4±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 328.5±3.0 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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-007  (Modified Grain method)
    MP  (exp database):  75.5 deg C
    Subcooled liquid VP: 9.1E-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):  36.58
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.091 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.818E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1067
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9684  (months      )
   Biowin4 (Primary Survey Model) :   2.8770  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0215
   Biowin6 (MITI Non-Linear Model):   0.0122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4931
 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):  0.000121 Pa (9.1E-007 mm Hg)
  Log Koa (Koawin est  ): 13.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.472 
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.4808 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.568 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.029E+004
      Log Koc:  4.481 

 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 = 2.210 (BCF = 162.3)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.219E+008  hours   (1.341E+007 days)
    Half-Life from Model Lake : 3.512E+009  hours   (1.463E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       1.79e-005       1.45         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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