ChemSpider 2D Image | N,N,N',N'-Tetraphenyl-1,4-diazepane-1,4-dicarboxamide | C31H30N4O2

N,N,N',N'-Tetraphenyl-1,4-diazepane-1,4-dicarboxamide

  • Molecular FormulaC31H30N4O2
  • Average mass490.595 Da
  • Monoisotopic mass490.236877 Da
  • ChemSpider ID1004213

More details:

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

1H-1,4-diazepine-1,4(5H)-dicarboxamide, tetrahydro-N1,N1,N4,N4-tetraphenyl-
N,N,N',N'-Tetraphenyl-1,4-diazepane-1,4-dicarboxamide
[4-(N,N-diphenylcarbamoyl)(1,4-diazaperhydroepinyl)]-N,N-dibenzamide
1-N,1-N,4-N,4-N-tetraphenyl-1,4-diazepane-1,4-dicarboxamide
691369-86-5 [RN]

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

ZINC00950247 [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: 633.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 258.2±23.9 °C
Index of Refraction: 1.667
Molar Refractivity: 146.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.09
ACD/BCF (pH 5.5): 4333.91
ACD/KOC (pH 5.5): 13959.56
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4333.91
ACD/KOC (pH 7.4): 13959.58
Polar Surface Area: 47 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 59.1±3.0 dyne/cm
Molar Volume: 393.7±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) =  5.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  0.01486
       log Kow used: 5.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019082 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.778E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.55  (KowWin est)
  Log Kaw used:  -17.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0263
   Biowin2 (Non-Linear Model)     :   0.9623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2030  (months      )
   Biowin4 (Primary Survey Model) :   3.1595  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4844
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7999
 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):  1.05E-009 Pa (7.91E-012 mm Hg)
  Log Koa (Koawin est  ): 22.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+003 
       Octanol/air (Koa) model:  1.28E+010 
   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 =  71.9198 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.785 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    :  1.56E+007
      Log Koc:  7.193 

 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 = 3.577 (BCF = 3771)
       log Kow used: 5.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.812E+015  hours   (3.255E+014 days)
    Half-Life from Model Lake : 8.522E+016  hours   (3.551E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.88  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.13  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       1.13e-007       3.57         1000       
   Water     3.85            1.44e+003    1000       
   Soil      59.9            2.88e+003    1000       
   Sediment  36.2            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

Click to predict properties on the Chemicalize site


Advertisement