ChemSpider 2D Image | N-{6-[(Diethylamino)methyl]-1,2,3,4-tetrahydro-2-naphthalenyl}-2',4'-difluoro-4-biphenylcarboxamide | C28H30F2N2O

N-{6-[(Diethylamino)methyl]-1,2,3,4-tetrahydro-2-naphthalenyl}-2',4'-difluoro-4-biphenylcarboxamide

  • Molecular FormulaC28H30F2N2O
  • Average mass448.547 Da
  • Monoisotopic mass448.232605 Da
  • ChemSpider ID9353488

More details:






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

[1,1'-Biphenyl]-4-carboxamide, N-[6-[(diethylamino)methyl]-1,2,3,4-tetrahydro-2-naphthalenyl]-2',4'-difluoro- [ACD/Index Name]
N-{6-[(Diéthylamino)méthyl]-1,2,3,4-tétrahydro-2-naphtalényl}-2',4'-difluoro-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
N-{6-[(Diethylamino)methyl]-1,2,3,4-tetrahydro-2-naphthalenyl}-2',4'-difluoro-4-biphenylcarboxamide [ACD/IUPAC Name]
N-{6-[(Diethylamino)methyl]-1,2,3,4-tetrahydro-2-naphthalinyl}-2',4'-difluor-4-biphenylcarboxamid [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 579.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.7±3.0 kJ/mol
Flash Point: 304.2±30.1 °C
Index of Refraction: 1.605
Molar Refractivity: 128.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 20.62
ACD/KOC (pH 5.5): 40.56
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 105.97
ACD/KOC (pH 7.4): 208.41
Polar Surface Area: 32 Å2
Polarizability: 50.8±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 372.6±5.0 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) =  7.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  590.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-013  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.001178
       log Kow used: 7.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010946 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.39E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.094E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.16  (KowWin est)
  Log Kaw used:  -11.858  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9718
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9353  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0079  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4989
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1996
 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):  1.77E-008 Pa (1.33E-010 mm Hg)
  Log Koa (Koawin est  ): 19.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  169 
       Octanol/air (Koa) model:  2.56E+006 
   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 = 132.1111 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.972 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    :  2.59E+007
      Log Koc:  7.413 

 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 = 4.597 (BCF = 3.95e+004)
       log Kow used: 7.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.39E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.658E+010  hours   (1.524E+009 days)
    Half-Life from Model Lake :  3.99E+011  hours   (1.663E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.90  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.13  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       0.000344        1.94         1000       
   Water     0.644           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.6            3.89e+004    0          
     Persistence Time: 1.46e+004 hr




                    

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