ChemSpider 2D Image | alprafenone | C25H35NO4

alprafenone

  • Molecular FormulaC25H35NO4
  • Average mass413.550 Da
  • Monoisotopic mass413.256622 Da
  • ChemSpider ID59354

More details:

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

(±)-3-(3-(2-Hydroxy-3-(tert-pentylamino)propoxy)-4-methoxyphenyl)-4'-methylpropiophenone
(±)-3-(3-(2-Hydroxy-3-(tert-pentylamino)propoxy)-4-methoxyphenyl)-4'-methylpropiophenone
124316-02-5 [RN]
1-Propanone, 3-[3-[3-[(1,1-dimethylpropyl)amino]-2-hydroxypropoxy]-4-methoxyphenyl]-1-(4-methylphenyl)- [ACD/Index Name]
3-(3-{2-Hydroxy-3-[(2-methyl-2-butanyl)amino]propoxy}-4-methoxyphenyl)-1-(4-methylphenyl)-1-propanon [German] [ACD/IUPAC Name]
3-(3-{2-Hydroxy-3-[(2-methyl-2-butanyl)amino]propoxy}-4-methoxyphenyl)-1-(4-methylphenyl)-1-propanone [ACD/IUPAC Name]
3-(3-{2-Hydroxy-3-[(2-méthyl-2-butanyl)amino]propoxy}-4-méthoxyphényl)-1-(4-méthylphényl)-1-propanone [French] [ACD/IUPAC Name]
3-(3-{2-Hydroxy-3-[(2-methylbutan-2-yl)amino]propoxy}-4-methoxyphenyl)-1-(4-methylphenyl)propan-1-one
alprafenone [INN]
ALPRAFENONE, (R)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

6509 [DBID]
7VN21T5NGT [DBID]
Z0458Q5ESH [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: 571.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 299.6±30.1 °C
Index of Refraction: 1.542
Molar Refractivity: 121.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 6.00
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 10.35
ACD/KOC (pH 7.4): 43.97
Polar Surface Area: 68 Å2
Polarizability: 48.0±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 384.7±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.52E-013  (Modified Grain method)
    Subcooled liquid VP: 8.56E-011 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):  4.887
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.373E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -14.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0593
   Biowin2 (Non-Linear Model)     :   0.9447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9691  (months      )
   Biowin4 (Primary Survey Model) :   3.2653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4440
   Biowin6 (MITI Non-Linear Model):   0.1094
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7657
 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):  1.14E-008 Pa (8.56E-011 mm Hg)
  Log Koa (Koawin est  ): 18.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  7.48E+005 
   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 = 149.0862 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.861 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    :  7781
      Log Koc:  3.891 

 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 = 1.165 (BCF = 14.62)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.471E+012  hours   (2.696E+011 days)
    Half-Life from Model Lake : 7.059E+013  hours   (2.941E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       1.23e-005       1.72         1000       
   Water     7.96            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.66            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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