ChemSpider 2D Image | N-[4-(tert-butyl)phenyl]-4-(4-fluorobenzyl)-1,4-diazepane-1-carboxamide | C23H30FN3O

N-[4-(tert-butyl)phenyl]-4-(4-fluorobenzyl)-1,4-diazepane-1-carboxamide

  • Molecular FormulaC23H30FN3O
  • Average mass383.502 Da
  • Monoisotopic mass383.237305 Da
  • ChemSpider ID2074894

More details:

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

1H-1,4-Diazepine-1-carboxamide, N-[4-(1,1-dimethylethyl)phenyl]-4-[(4-fluorophenyl)methyl]hexahydro- [ACD/Index Name]
4-(4-Fluorbenzyl)-N-[4-(2-methyl-2-propanyl)phenyl]-1,4-diazepan-1-carboxamid [German] [ACD/IUPAC Name]
4-(4-Fluorobenzyl)-N-[4-(2-methyl-2-propanyl)phenyl]-1,4-diazepane-1-carboxamide [ACD/IUPAC Name]
4-(4-Fluorobenzyl)-N-[4-(2-méthyl-2-propanyl)phényl]-1,4-diazépane-1-carboxamide [French] [ACD/IUPAC Name]
N-[4-(tert-butyl)phenyl]-4-(4-fluorobenzyl)-1,4-diazepane-1-carboxamide
N-(4-TERT-BUTYLPHENYL)-4-[(4-FLUOROPHENYL)METHYL]-1,4-DIAZEPANE-1-CARBOXAMIDE

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 533.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 276.2±30.1 °C
Index of Refraction: 1.582
Molar Refractivity: 111.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 38.37
ACD/KOC (pH 5.5): 169.36
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 972.97
ACD/KOC (pH 7.4): 4294.55
Polar Surface Area: 36 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 47.4±3.0 dyne/cm
Molar Volume: 334.1±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) =  5.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-010  (Modified Grain method)
    Subcooled liquid VP: 2.55E-008 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):  0.1205
       log Kow used: 5.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.99594 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.28  (KowWin est)
  Log Kaw used:  -11.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.6342
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4778  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8664  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3187
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1826
 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):  3.4E-006 Pa (2.55E-008 mm Hg)
  Log Koa (Koawin est  ): 16.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  1.26E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.5404 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.397E+005
      Log Koc:  5.380 

 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 = 3.363 (BCF = 2309)
       log Kow used: 5.28 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+010  hours   (5.25E+008 days)
    Half-Life from Model Lake : 1.375E+011  hours   (5.727E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.79  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.07  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       5.99e-006       1.58         1000       
   Water     2.39            4.32e+003    1000       
   Soil      76.4            8.64e+003    1000       
   Sediment  21.2            3.89e+004    0          
     Persistence Time: 1.03e+004 hr

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