ChemSpider 2D Image | 3,4,5-Trimethoxy-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide | C17H19N3O4S

3,4,5-Trimethoxy-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide

  • Molecular FormulaC17H19N3O4S
  • Average mass361.415 Da
  • Monoisotopic mass361.109619 Da
  • ChemSpider ID968267

More details:






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

3,4,5-Trimethoxy-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamid [German] [ACD/IUPAC Name]
3,4,5-Trimethoxy-N-[(6-methyl-2-pyridinyl)carbamothioyl]benzamide [ACD/IUPAC Name]
3,4,5-Triméthoxy-N-[(6-méthyl-2-pyridinyl)carbamothioyl]benzamide [French] [ACD/IUPAC Name]
3,4,5-trimethoxy-N-[(6-methylpyridin-2-yl)carbamothioyl]benzamide
Benzamide, 3,4,5-trimethoxy-N-[[(6-methyl-2-pyridinyl)amino]thioxomethyl]- [ACD/Index Name]
1-(6-Methyl-pyridin-2-yl)-3-(3,4,5-trimethoxy-benzoyl)-thiourea
3,4,5-trimethoxy-N-{[(6-methyl-2-pyridinyl)amino]carbonothioyl}benzamide
3,4,5-trimethoxy-N-{[(6-methylpyridin-2-yl)amino]carbonothioyl}benzamide
335214-47-6 [RN]
c17h19n3o4s
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/15430073 [DBID]
BAS 02819104 [DBID]
ZINC00881667 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 99.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 18.96
ACD/KOC (pH 5.5): 284.90
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 10.62
ACD/KOC (pH 7.4): 159.54
Polar Surface Area: 114 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 55.0±3.0 dyne/cm
Molar Volume: 280.1±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-011  (Modified Grain method)
    Subcooled liquid VP: 2.78E-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):  53.13
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1629 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.522E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -15.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.506
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2916
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8287  (months      )
   Biowin4 (Primary Survey Model) :   3.8812  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5262
   Biowin6 (MITI Non-Linear Model):   0.1595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2122
 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):  3.71E-007 Pa (2.78E-009 mm Hg)
  Log Koa (Koawin est  ): 17.506
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09 
       Octanol/air (Koa) model:  7.87E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.7257 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 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    :  425
      Log Koc:  2.628 

 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 = 1.101 (BCF = 12.62)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.665E+013  hours   (2.777E+012 days)
    Half-Life from Model Lake : 7.271E+014  hours   (3.03E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       5e-008          2.22         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83.1            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.23e+003 hr




                    

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