ChemSpider 2D Image | N-{[4-(Benzoylamino)-3-methylphenyl]carbamothioyl}-2-naphthamide | C26H21N3O2S

N-{[4-(Benzoylamino)-3-methylphenyl]carbamothioyl}-2-naphthamide

  • Molecular FormulaC26H21N3O2S
  • Average mass439.529 Da
  • Monoisotopic mass439.135437 Da
  • ChemSpider ID877676

More details:

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

2-Naphthalenecarboxamide, N-[[[4-(benzoylamino)-3-methylphenyl]amino]thioxomethyl]- [ACD/Index Name]
N-{[4-(Benzoylamino)-3-méthylphényl]carbamothioyl}-2-naphtamide [French] [ACD/IUPAC Name]
N-{[4-(Benzoylamino)-3-methylphenyl]carbamothioyl}-2-naphthamid [German] [ACD/IUPAC Name]
N-{[4-(Benzoylamino)-3-methylphenyl]carbamothioyl}-2-naphthamide [ACD/IUPAC Name]
445418-07-5 [RN]
COGPPQLXKMHNJN-UHFFFAOYSA-N
N-({[4-(benzoylamino)-3-methylphenyl]amino}carbonothioyl)-2-naphthamide
N-({3-methyl-4-[(phenylcarbonyl)amino]phenyl}carbamothioyl)naphthalene-2-carboxamide
N-(2-methyl-4-{[(2-naphthoylamino)carbothioyl]amino}phenyl)benzamide
N-(2-METHYL-4-{[(NAPHTHALEN-2-YLFORMAMIDO)METHANETHIOYL]AMINO}PHENYL)BENZAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-465/41163351 [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: 1.750
    Molar Refractivity: 133.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.51
    ACD/LogD (pH 5.5): 4.22
    ACD/BCF (pH 5.5): 943.76
    ACD/KOC (pH 5.5): 4684.51
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 794.83
    ACD/KOC (pH 7.4): 3945.27
    Polar Surface Area: 102 Å2
    Polarizability: 53.0±0.5 10-24cm3
    Surface Tension: 68.2±3.0 dyne/cm
    Molar Volume: 327.9±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) =  5.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  725.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  317.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-017  (Modified Grain method)
    Subcooled liquid VP: 3.44E-014 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):  0.04811
       log Kow used: 5.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5349e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.080E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.34  (KowWin est)
  Log Kaw used:  -13.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3515
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0124  (months      )
   Biowin4 (Primary Survey Model) :   3.7662  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0509
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4526
 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):  4.59E-012 Pa (3.44E-014 mm Hg)
  Log Koa (Koawin est  ): 18.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E+005 
       Octanol/air (Koa) model:  6.08E+005 
   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 =  85.3597 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.504 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    :  3.829E+004
      Log Koc:  4.583 

 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 = 3.409 (BCF = 2563)
       log Kow used: 5.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.683E+011  hours   (2.368E+010 days)
    Half-Life from Model Lake : 6.199E+012  hours   (2.583E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              85.90  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.17  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       0.0406          3.01         1000       
   Water     6.12            1.44e+003    1000       
   Soil      55.6            2.88e+003    1000       
   Sediment  38.2            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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