ChemSpider 2D Image | 1-[4-(DIMETHYLAMINO)PHENYL]-3-(4-METHYLBENZOYL)THIOUREA | C17H19N3OS

1-[4-(DIMETHYLAMINO)PHENYL]-3-(4-METHYLBENZOYL)THIOUREA

  • Molecular FormulaC17H19N3OS
  • Average mass313.417 Da
  • Monoisotopic mass313.124878 Da
  • ChemSpider ID645958

More details:

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

1-[4-(DIMETHYLAMINO)PHENYL]-3-(4-METHYLBENZOYL)THIOUREA
Benzamide, N-[[[4-(dimethylamino)phenyl]amino]thioxomethyl]-4-methyl- [ACD/Index Name]
N-{[4-(Dimethylamino)phenyl]carbamothioyl}-4-methylbenzamid [German] [ACD/IUPAC Name]
N-{[4-(Dimethylamino)phenyl]carbamothioyl}-4-methylbenzamide [ACD/IUPAC Name]
N-{[4-(Diméthylamino)phényl]carbamothioyl}-4-méthylbenzamide [French] [ACD/IUPAC Name]
1-(4-Dimethylamino-phenyl)-3-(4-methyl-benzoyl)-thiourea
335209-01-3 [RN]
AC1LENUZ
AGN-PC-0JVPPD
AKOS000621046
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15428876 [DBID]
BAS 02722501 [DBID]
ZINC00174128 [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: 1.679
    Molar Refractivity: 95.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 2.31
    ACD/BCF (pH 5.5): 26.22
    ACD/KOC (pH 5.5): 269.63
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 66.62
    ACD/KOC (pH 7.4): 685.26
    Polar Surface Area: 76 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 252.9±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-010  (Modified Grain method)
    Subcooled liquid VP: 3.24E-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):  2.683
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.061854 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.226E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -10.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8680
   Biowin2 (Non-Linear Model)     :   0.9085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0685  (months      )
   Biowin4 (Primary Survey Model) :   3.4499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0562
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6689
 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):  4.32E-006 Pa (3.24E-008 mm Hg)
  Log Koa (Koawin est  ): 14.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.694 
       Octanol/air (Koa) model:  94.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.1656 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717
      Log Koc:  2.856 

 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 = 2.529 (BCF = 338.4)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.057E+009  hours   (4.402E+007 days)
    Half-Life from Model Lake : 1.153E+010  hours   (4.803E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000175        1.23         1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  3.92            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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