ChemSpider 2D Image | N-[(4-Ethoxy-6-phenyl-1,3,5-triazin-2-yl)carbamoyl]benzamide | C19H17N5O3

N-[(4-Ethoxy-6-phenyl-1,3,5-triazin-2-yl)carbamoyl]benzamide

  • Molecular FormulaC19H17N5O3
  • Average mass363.370 Da
  • Monoisotopic mass363.133148 Da
  • ChemSpider ID1058963

More details:

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

Benzamide, N-[[(4-ethoxy-6-phenyl-1,3,5-triazin-2-yl)amino]carbonyl]- [ACD/Index Name]
N-[(4-Ethoxy-6-phenyl-1,3,5-triazin-2-yl)carbamoyl]benzamid [German] [ACD/IUPAC Name]
N-[(4-Ethoxy-6-phenyl-1,3,5-triazin-2-yl)carbamoyl]benzamide [ACD/IUPAC Name]
N-[(4-Éthoxy-6-phényl-1,3,5-triazin-2-yl)carbamoyl]benzamide [French] [ACD/IUPAC Name]
[(4-ethoxy-6-phenyl(1,3,5-triazin-2-yl))amino]-N-(phenylcarbonyl)carboxamide
1-Benzoyl-3-(4-ethoxy-6-phenyl-[1,3,5]triazin-2-yl)-urea
681852-13-1 [RN]
N-{[(4-ethoxy-6-phenyl-1,3,5-triazin-2-yl)amino]carbonyl}benzamide

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

A2938/0123677 [DBID]
MLS000586135 [DBID]
SMR000204498 [DBID]
ZINC01072993 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 122.88
    ACD/KOC (pH 5.5): 1089.27
    ACD/LogD (pH 7.4): 3.04
    ACD/BCF (pH 7.4): 120.48
    ACD/KOC (pH 7.4): 1068.02
    Polar Surface Area: 106 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 61.0±3.0 dyne/cm
    Molar Volume: 276.2±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) =  4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-014  (Modified Grain method)
    Subcooled liquid VP: 8.32E-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):  0.8245
       log Kow used: 4.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36827 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.177E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.44  (KowWin est)
  Log Kaw used:  -10.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9722
   Biowin2 (Non-Linear Model)     :   0.1161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1362  (months      )
   Biowin4 (Primary Survey Model) :   3.3529  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0751
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3643
 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):  1.11E-009 Pa (8.32E-012 mm Hg)
  Log Koa (Koawin est  ): 15.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.7E+003 
       Octanol/air (Koa) model:  321 
   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 =  12.4901 E-12 cm3/molecule-sec
      Half-Life =     0.856 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.276 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    :  2100
      Log Koc:  3.322 

 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 = 2.401 (BCF = 252.1)
       log Kow used: 4.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.167E+009  hours   (9.03E+007 days)
    Half-Life from Model Lake : 2.364E+010  hours   (9.851E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              52.84  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.34  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       0.139           20.6         1000       
   Water     9.21            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  7.91            1.3e+004     0          
     Persistence Time: 2.49e+003 hr

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