ChemSpider 2D Image | mobenzoxamine | C30H35FN2O3

mobenzoxamine

  • Molecular FormulaC30H35FN2O3
  • Average mass490.609 Da
  • Monoisotopic mass490.263184 Da
  • ChemSpider ID62088

More details:

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

1-(4-Fluorophenyl)-4-(4-(2-((4-methoxyphenyl)(phenyl)methoxy)ethyl)-1-piperazinyl)-1-butanone
1-(4-Fluorophenyl)-4-(4-{2-[(4-methoxyphenyl)(phenyl)methoxy]ethyl}-1-piperazinyl)-1-butanone [ACD/IUPAC Name]
1-(4-Fluorophényl)-4-(4-{2-[(4-méthoxyphényl)(phényl)méthoxy]éthyl}-1-pipérazinyl)-1-butanone [French] [ACD/IUPAC Name]
1-(4-Fluorophenyl)-4-(4-{2-[(4-methoxyphenyl)(phenyl)methoxy]ethyl}piperazin-1-yl)butan-1-one
1-(4-Fluorphenyl)-4-(4-{2-[(4-methoxyphenyl)(phenyl)methoxy]ethyl}-1-piperazinyl)-1-butanon [German] [ACD/IUPAC Name]
1-Butanone, 1-(4-fluorophenyl)-4-[4-[2-[(4-methoxyphenyl)phenylmethoxy]ethyl]-1-piperazinyl]- [ACD/Index Name]
4'-Fluor-4-(4-(2-(4-methoxy-α-phenylbenzyloxy)ethyl)-1-piperazinyl)butyrophenon
4'-Fluoro-4-(4-(2-((p-methoxy-a-phenylbenzyl)oxy)ethyl)-1-piperazinyl)butyrophenone
4'-Fluoro-4-(4-(2-((p-methoxy-α-phenylbenzyl)oxy)ethyl)-1-piperazinyl)butyrophenone
65329-79-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4826 [DBID]
S 458 [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: 616.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.4±3.0 kJ/mol
Flash Point: 326.7±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 140.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 80.33
ACD/KOC (pH 5.5): 234.82
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3053.03
ACD/KOC (pH 7.4): 8924.73
Polar Surface Area: 42 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 431.8±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.29E-012  (Modified Grain method)
    Subcooled liquid VP: 5.37E-010 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):  0.6722
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6323 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.199E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -15.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7871
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1312  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6274  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1618
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2038
 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):  7.16E-008 Pa (5.37E-010 mm Hg)
  Log Koa (Koawin est  ): 19.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.9 
       Octanol/air (Koa) model:  2.18E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.5650 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.151 Min
   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    :  1.233E+006
      Log Koc:  6.091 

 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 = 2.153 (BCF = 142.1)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.453E+013  hours   (3.105E+012 days)
    Half-Life from Model Lake : 8.131E+014  hours   (3.388E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       7.08e-008       0.938        1000       
   Water     3.21            4.32e+003    1000       
   Soil      86.9            8.64e+003    1000       
   Sediment  9.93            3.89e+004    0          
     Persistence Time: 9.03e+003 hr

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