ChemSpider 2D Image | N-{[4-(Diethylamino)phenyl]carbamothioyl}-3,4,5-triethoxybenzamide | C24H33N3O4S

N-{[4-(Diethylamino)phenyl]carbamothioyl}-3,4,5-triethoxybenzamide

  • Molecular FormulaC24H33N3O4S
  • Average mass459.602 Da
  • Monoisotopic mass459.219177 Da
  • ChemSpider ID2726894

More details:

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

Benzamide, N-[[[4-(diethylamino)phenyl]amino]thioxomethyl]-3,4,5-triethoxy- [ACD/Index Name]
N-{[4-(Diethylamino)phenyl]carbamothioyl}-3,4,5-triethoxybenzamid [German] [ACD/IUPAC Name]
N-{[4-(Diethylamino)phenyl]carbamothioyl}-3,4,5-triethoxybenzamide [ACD/IUPAC Name]
N-{[4-(Diéthylamino)phényl]carbamothioyl}-3,4,5-triéthoxybenzamide [French] [ACD/IUPAC Name]
1-(4-Diethylamino-phenyl)-3-(3,4,5-triethoxy-benzoyl)-thiourea
586369-85-9 [RN]
N-[[4-(diethylamino)phenyl]carbamothioyl]-3,4,5-triethoxybenzamide

    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: 1.600
    Molar Refractivity: 133.9±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.80
    ACD/LogD (pH 5.5): 2.71
    ACD/BCF (pH 5.5): 25.58
    ACD/KOC (pH 5.5): 112.33
    ACD/LogD (pH 7.4): 4.02
    ACD/BCF (pH 7.4): 528.34
    ACD/KOC (pH 7.4): 2320.46
    Polar Surface Area: 104 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 48.5±3.0 dyne/cm
    Molar Volume: 391.1±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-014  (Modified Grain method)
    Subcooled liquid VP: 3.08E-011 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):  0.02083
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5422e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.024E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -13.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.118
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1395
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6459  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3974
   Biowin6 (MITI Non-Linear Model):   0.0533
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6810
 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):  4.11E-009 Pa (3.08E-011 mm Hg)
  Log Koa (Koawin est  ): 19.118
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  731 
       Octanol/air (Koa) model:  3.22E+006 
   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 = 241.7272 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 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    :  1.714E+004
      Log Koc:  4.234 

 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 = 3.622 (BCF = 4190)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.654E+012  hours   (6.891E+010 days)
    Half-Life from Model Lake : 1.804E+013  hours   (7.517E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       4.74e-005       1.06         1000       
   Water     1.77            4.32e+003    1000       
   Soil      68.2            8.64e+003    1000       
   Sediment  30.1            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

    Click to predict properties on the Chemicalize site


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