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Search term: MF = 'C_{15}H_{16}N_{4}O_{5}S'

ChemSpider 2D Image | 2-[(4-Methoxy-3-nitrobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide | C15H16N4O5S

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

  • Molecular FormulaC15H16N4O5S
  • Average mass364.376 Da
  • Monoisotopic mass364.084137 Da
  • ChemSpider ID1045716

More details:






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

2-[(4-Methoxy-3-nitrobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazol-5-carboxamid [German] [ACD/IUPAC Name]
2-[(4-Methoxy-3-nitrobenzoyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide [ACD/IUPAC Name]
2-[(4-Méthoxy-3-nitrobenzoyl)amino]-N,N,4-triméthyl-1,3-thiazole-5-carboxamide [French] [ACD/IUPAC Name]
5-Thiazolecarboxamide, 2-[(4-methoxy-3-nitrobenzoyl)amino]-N,N,4-trimethyl- [ACD/Index Name]
2-(4-Methoxy-3-nitro-benzoylamino)-4-methyl-thiazole-5-carboxylic acid dimethylamide
2-{[(4-methoxy-3-nitrophenyl)carbonyl]amino}-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
MFCD06004207
N-[5-(N,N-dimethylcarbamoyl)-4-methyl(1,3-thiazol-2-yl)](4-methoxy-3-nitrophenyl)carboxamide

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

ZINC01053653 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.645
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.84
ACD/KOC (pH 5.5): 120.53
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.37
Polar Surface Area: 146 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 61.8±3.0 dyne/cm
Molar Volume: 258.4±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-012  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  83.53
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.03E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.586E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -16.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8759
   Biowin2 (Non-Linear Model)     :   0.9716
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9830  (months      )
   Biowin4 (Primary Survey Model) :   3.6331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0436
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2325
 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):  5.55E-008 Pa (4.16E-010 mm Hg)
  Log Koa (Koawin est  ): 18.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.1 
       Octanol/air (Koa) model:  3.65E+005 
   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 =  20.9308 E-12 cm3/molecule-sec
      Half-Life =     0.511 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.132 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    :  146.3
      Log Koc:  2.165 

 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 = 0.556 (BCF = 3.598)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.03E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.59E+015  hours   (6.624E+013 days)
    Half-Life from Model Lake : 1.734E+016  hours   (7.226E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       2.14e-008       12.3         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr




                    

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