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

ChemSpider 2D Image | Methyl 3-[(5-isobutyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate | C15H16N4O5S

Methyl 3-[(5-isobutyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate

  • Molecular FormulaC15H16N4O5S
  • Average mass364.376 Da
  • Monoisotopic mass364.084137 Da
  • ChemSpider ID1577870

More details:






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

3-[(5-Isobutyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]carbonyl]-5-nitro-, methyl ester [ACD/Index Name]
Methyl 3-[(5-isobutyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoate [ACD/IUPAC Name]
Methyl-3-[(5-isobutyl-1,3,4-thiadiazol-2-yl)carbamoyl]-5-nitrobenzoat [German] [ACD/IUPAC Name]
590399-02-3 [RN]
methyl 3-((5-isobutyl-1,3,4-thiadiazol-2-yl)carbamoyl)-5-nitrobenzoate
methyl 3-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-5-nitrobenzoate
methyl 3-{[(5-isobutyl-1,3,4-thiadiazol-2-yl)amino]carbonyl}-5-nitrobenzoate
methyl 3-{[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl}-5-nitrobenzoate
methyl 5-{N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]carbamoyl}-3-nitrobenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000402230 [DBID]
SMR000263902 [DBID]
ZINC02642125 [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: 1.629
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.72
ACD/KOC (pH 5.5): 882.80
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 70.69
ACD/KOC (pH 7.4): 680.43
Polar Surface Area: 155 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 62.7±3.0 dyne/cm
Molar Volume: 260.2±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-012  (Modified Grain method)
    Subcooled liquid VP: 5.67E-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):  16.7
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.517 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.005E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -15.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.473
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.9355
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2355  (months      )
   Biowin4 (Primary Survey Model) :   3.5795  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1696
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5866
 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):  7.56E-008 Pa (5.67E-010 mm Hg)
  Log Koa (Koawin est  ): 17.473
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.7 
       Octanol/air (Koa) model:  7.29E+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 =   4.8031 E-12 cm3/molecule-sec
      Half-Life =     2.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.723 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    :  102.9
      Log Koc:  2.012 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.353E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.843  days   
  Kb Half-Life at pH 7:      18.428  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.186 (BCF = 15.36)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.817E+013  hours   (2.007E+012 days)
    Half-Life from Model Lake : 5.255E+014  hours   (2.19E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       3.48e-007       53.4         1000       
   Water     15.3            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.119           1.3e+004     0          
     Persistence Time: 2.32e+003 hr




                    

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