ChemSpider 2D Image | 3-(4-ETHOXYBENZOYL)-1-(2-METHYLPHENYL)THIOUREA | C17H18N2O2S

3-(4-ETHOXYBENZOYL)-1-(2-METHYLPHENYL)THIOUREA

  • Molecular FormulaC17H18N2O2S
  • Average mass314.402 Da
  • Monoisotopic mass314.108887 Da
  • ChemSpider ID2629873

More details:

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

3-(4-ETHOXYBENZOYL)-1-(2-METHYLPHENYL)THIOUREA
4-Ethoxy-N-[(2-methylphenyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
4-Ethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide [ACD/IUPAC Name]
4-Éthoxy-N-[(2-méthylphényl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-ethoxy-N-[[(2-methylphenyl)amino]thioxomethyl]- [ACD/Index Name]
1-(4-Ethoxy-benzoyl)-3-o-tolyl-thiourea
356076-37-4 [RN]
4-Ethoxy-N-(o-tolylcarbamothioyl)benzamide
STK033494

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

ZINC04090386 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.644
    Molar Refractivity: 92.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 3.26
    ACD/BCF (pH 5.5): 177.83
    ACD/KOC (pH 5.5): 1419.08
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 161.93
    ACD/KOC (pH 7.4): 1292.20
    Polar Surface Area: 82 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 54.9±3.0 dyne/cm
    Molar Volume: 255.4±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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-010  (Modified Grain method)
    Subcooled liquid VP: 3.1E-008 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):  1.219
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019767 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -9.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2047
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2630  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8136  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.1494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3104
 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):  4.13E-006 Pa (3.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.726 
       Octanol/air (Koa) model:  48.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.7049 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.533 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  344.7
      Log Koc:  2.537 

 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 = 2.833 (BCF = 681)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  4.85E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.14E+008  hours   (8.919E+006 days)
    Half-Life from Model Lake : 2.335E+009  hours   (9.73E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.00132         3.07         1000       
   Water     9.81            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  9.03            8.1e+003     0          
     Persistence Time: 2e+003 hr

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