ChemSpider 2D Image | Dimethyl 5-{[(4-methylbenzoyl)carbamothioyl]amino}isophthalate | C19H18N2O5S

Dimethyl 5-{[(4-methylbenzoyl)carbamothioyl]amino}isophthalate

  • Molecular FormulaC19H18N2O5S
  • Average mass386.422 Da
  • Monoisotopic mass386.093628 Da
  • ChemSpider ID965508

More details:

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

1,3-Benzenedicarboxylic acid, 5-[[[(4-methylbenzoyl)amino]thioxomethyl]amino]-, dimethyl ester [ACD/Index Name]
5-{[(4-Méthylbenzoyl)carbamothioyl]amino}isophtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 5-{[(4-methylbenzoyl)carbamothioyl]amino}isophthalate [ACD/IUPAC Name]
Dimethyl-5-{[(4-methylbenzoyl)carbamothioyl]amino}isophthalat [German] [ACD/IUPAC Name]
1,3-dimethyl 5-({[(4-methylphenyl)formamido]methanethioyl}amino)benzene-1,3-dicarboxylate
333414-98-5 [RN]
5-[3-(4-Methyl-benzoyl)-thioureido]-isophthalic acid dimethyl ester
AGN-PC-0K10F4
AKOS000621068
dimethyl 5-({[(4-methylbenzoyl)amino]carbonothioyl}amino)isophthalate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15428877 [DBID]
BAS 02722502 [DBID]
ZINC00877419 [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: 1.640
    Molar Refractivity: 104.7±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.20
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.93
    ACD/KOC (pH 5.5): 1587.46
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 199.29
    ACD/KOC (pH 7.4): 1521.52
    Polar Surface Area: 126 Å2
    Polarizability: 41.5±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 290.7±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) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-011  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  2.638
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.197E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -12.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.670
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3869
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4424  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6031
   Biowin6 (MITI Non-Linear Model):   0.3146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1549
 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):  2.67E-007 Pa (2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.670
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  1.15E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7982 E-12 cm3/molecule-sec
      Half-Life =     0.836 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.48
      Log Koc:  1.752 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.341E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.206  days   
  Kb Half-Life at pH 7:       4.112  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.139 (BCF = 137.7)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.496E+011  hours   (1.873E+010 days)
    Half-Life from Model Lake : 4.905E+012  hours   (2.044E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       1.29e-005       20.1         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.29            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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