ChemSpider 2D Image | PF-03635659 | C28H32N2O3

PF-03635659

  • Molecular FormulaC28H32N2O3
  • Average mass444.565 Da
  • Monoisotopic mass444.241302 Da
  • ChemSpider ID17225004

More details:






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

1-Azetidinepentanamide, 3-(3-hydroxyphenoxy)-δ,δ-dimethyl-α,α-diphenyl- [ACD/Index Name]
5-[3-(3-Hydroxyphenoxy)-1-azetidinyl]-5-methyl-2,2-diphenylhexanamid [German] [ACD/IUPAC Name]
5-[3-(3-Hydroxyphenoxy)-1-azetidinyl]-5-methyl-2,2-diphenylhexanamide [ACD/IUPAC Name]
5-[3-(3-Hydroxyphénoxy)-1-azétidinyl]-5-méthyl-2,2-diphénylhexanamide [French] [ACD/IUPAC Name]
931409-24-4 [RN]
PF-03635659
5-[3-(3-hydroxyphenoxy)-1-azetidinyl]-5-methyl-2,2-di(phenyl)hexanamide
5-[3-(3-hydroxyphenoxy)azetidin-1-yl]-5-methyl-2,2-di(phenyl)hexanamide
5-[3-(3-hydroxyphenoxy)azetidin-1-yl]-5-methyl-2,2-diphenylhexanamide
PF-3635659

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

O0RG3QM34H [DBID]
UNII:O0RG3QM34H [DBID]
UNII-O0RG3QM34H [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: 669.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.9±3.0 kJ/mol
Flash Point: 358.5±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 11.00
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 100.26
ACD/KOC (pH 7.4): 442.49
Polar Surface Area: 76 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 54.8±3.0 dyne/cm
Molar Volume: 371.2±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) =  4.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.71E-015  (Modified Grain method)
    Subcooled liquid VP: 2.83E-012 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):  1.28
       log Kow used: 4.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.067E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.31  (KowWin est)
  Log Kaw used:  -17.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6768
   Biowin2 (Non-Linear Model)     :   0.6160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5257  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0926
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4238
 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):  3.77E-010 Pa (2.83E-012 mm Hg)
  Log Koa (Koawin est  ): 22.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.95E+003 
       Octanol/air (Koa) model:  3.12E+009 
   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 = 234.3641 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.594E+007
      Log Koc:  7.203 

 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 = 2.618 (BCF = 415.1)
       log Kow used: 4.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.141E+016  hours   (1.309E+015 days)
    Half-Life from Model Lake : 3.427E+017  hours   (1.428E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              45.81  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    45.36  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       3.68e-008       1.1          1000       
   Water     3.76            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.59            3.89e+004    0          
     Persistence Time: 8.38e+003 hr




                    

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