ChemSpider 2D Image | 4-(3,5-Dichloro-4-pyridinyl)-N-(3,5-dimethylphenyl)-1,4-diazepane-1-carboxamide | C19H22Cl2N4O

4-(3,5-Dichloro-4-pyridinyl)-N-(3,5-dimethylphenyl)-1,4-diazepane-1-carboxamide

  • Molecular FormulaC19H22Cl2N4O
  • Average mass393.310 Da
  • Monoisotopic mass392.117065 Da
  • ChemSpider ID2090521

More details:

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

1H-1,4-Diazepine-1-carboxamide, 4-(3,5-dichloro-4-pyridinyl)-N-(3,5-dimethylphenyl)hexahydro- [ACD/Index Name]
4-(3,5-Dichlor-4-pyridinyl)-N-(3,5-dimethylphenyl)-1,4-diazepan-1-carboxamid [German] [ACD/IUPAC Name]
4-(3,5-Dichloro-4-pyridinyl)-N-(3,5-dimethylphenyl)-1,4-diazepane-1-carboxamide [ACD/IUPAC Name]
4-(3,5-Dichloro-4-pyridinyl)-N-(3,5-diméthylphényl)-1,4-diazépane-1-carboxamide [French] [ACD/IUPAC Name]
4-(3,5-dichloropyridin-4-yl)-N-(3,5-dimethylphenyl)-1,4-diazepane-1-carboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 578.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.7±30.1 °C
Index of Refraction: 1.627
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1580.15
ACD/KOC (pH 5.5): 6779.20
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1580.73
ACD/KOC (pH 7.4): 6781.72
Polar Surface Area: 48 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 298.8±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-011  (Modified Grain method)
    Subcooled liquid VP: 6.93E-009 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):  0.2752
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9464 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 :   7.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -13.503  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0550
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2981  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5058  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3413
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2230
 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):  9.24E-007 Pa (6.93E-009 mm Hg)
  Log Koa (Koawin est  ): 18.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  4.82E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.4734 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.095E+005
      Log Koc:  5.040 

 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 = 2.986 (BCF = 967.6)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  7.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.512E+012  hours   (6.3E+010 days)
    Half-Life from Model Lake : 1.649E+013  hours   (6.872E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       2.2e-007        1.1          1000       
   Water     3.23            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  9.74            3.89e+004    0          
     Persistence Time: 9.01e+003 hr

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