ChemSpider 2D Image | N,N,4-Trimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide | C15H16N4O4S

N,N,4-Trimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide

  • Molecular FormulaC15H16N4O4S
  • Average mass348.377 Da
  • Monoisotopic mass348.089233 Da
  • ChemSpider ID1620903

More details:

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

5-Thiazolecarboxamide, N,N,4-trimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]- [ACD/Index Name]
N,N,4-Trimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
N,N,4-Trimethyl-2-[(3-methyl-4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
N,N,4-Triméthyl-2-[(3-méthyl-4-nitrobenzoyl)amino]-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
4-Methyl-2-(3-methyl-4-nitro-benzoylamino)-thiazole-5-carboxylic acid dimethylamide
cid_2168190
MFCD03393521
N,N,4-trimethyl-2-{[(3-methyl-4-nitrophenyl)carbonyl]amino}-1,3-thiazole-5-carboxamide
N-[5-(N,N-dimethylcarbamoyl)-4-methyl(1,3-thiazol-2-yl)](3-methyl-4-nitrophenyl)carboxamide

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

MLS000680759 [DBID]
SMR000272478 [DBID]
ZINC02764696 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.20
ACD/KOC (pH 5.5): 246.07
ACD/LogD (pH 7.4): 0.92
ACD/BCF (pH 7.4): 1.66
ACD/KOC (pH 7.4): 25.27
Polar Surface Area: 136 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 62.8±3.0 dyne/cm
Molar Volume: 250.7±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.01E-012  (Modified Grain method)
    Subcooled liquid VP: 8.51E-010 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):  41.74
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.404E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -15.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8063
   Biowin2 (Non-Linear Model)     :   0.8899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0016  (months      )
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1502
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7027
 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):  1.13E-007 Pa (8.51E-010 mm Hg)
  Log Koa (Koawin est  ): 17.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.4 
       Octanol/air (Koa) model:  5.77E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0554 E-12 cm3/molecule-sec
      Half-Life =     0.592 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.109 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.8
      Log Koc:  2.522 

 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 = 0.915 (BCF = 8.225)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.342E+013  hours   (3.476E+012 days)
    Half-Life from Model Lake :   9.1E+014  hours   (3.792E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       1.5e-007        14.2         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr

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