ChemSpider 2D Image | Diprafenone | C23H31NO3

Diprafenone

  • Molecular FormulaC23H31NO3
  • Average mass369.497 Da
  • Monoisotopic mass369.230408 Da
  • ChemSpider ID64381

More details:

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

(±)-2'-(2-Hydroxy-3-(tert-pentylamino)propoxy)-3-phenylpropiophenone
1-(2-{2-Hydroxy-3-[(2-methyl-2-butanyl)amino]propoxy}phenyl)-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(2-{2-Hydroxy-3-[(2-methyl-2-butanyl)amino]propoxy}phenyl)-3-phenyl-1-propanone [ACD/IUPAC Name]
1-(2-{2-Hydroxy-3-[(2-méthyl-2-butanyl)amino]propoxy}phényl)-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-(2-{2-Hydroxy-3-[(2-methylbutan-2-yl)amino]propoxy}phenyl)-3-phenylpropan-1-one
1P35MD5C1F
1-Propanone, 1-(2-(3-((1,1-dimethylpropyl)amino)-2-hydroxypropoxy)phenyl)-3-phenyl-
1-Propanone, 1-[2-[3-[(1,1-dimethylpropyl)amino]-2-hydroxypropoxy]phenyl]-3-phenyl- [ACD/Index Name]
81447-80-5 [RN]
Diprafenona [Spanish] [INN]
More...

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

5257 [DBID]
666IBJ1263 [DBID]
9465J8353Q [DBID]
SA 76 [DBID]
SA-76 [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: 530.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.8±3.0 kJ/mol
Flash Point: 274.7±30.1 °C
Index of Refraction: 1.549
Molar Refractivity: 109.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.50
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 7.96
ACD/KOC (pH 7.4): 38.17
Polar Surface Area: 59 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 42.0±3.0 dyne/cm
Molar Volume: 344.5±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  11.37
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  54.458 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.227E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -12.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0218
   Biowin2 (Non-Linear Model)     :   0.9197
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2215  (months      )
   Biowin4 (Primary Survey Model) :   3.3252  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3544
   Biowin6 (MITI Non-Linear Model):   0.0968
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4651
 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):  1.36E-007 Pa (1.02E-009 mm Hg)
  Log Koa (Koawin est  ): 17.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.1 
       Octanol/air (Koa) model:  3.8E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.7073 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6749
      Log Koc:  3.829 

 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 = 1.079 (BCF = 12)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.005E+011  hours   (1.669E+010 days)
    Half-Life from Model Lake : 4.369E+012  hours   (1.821E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       1.45e-005       2.11         1000       
   Water     8.14            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  4.46            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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