ChemSpider 2D Image | N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophenyl)acetamide | C14H16N4O3S

N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophenyl)acetamide

  • Molecular FormulaC14H16N4O3S
  • Average mass320.367 Da
  • Monoisotopic mass320.094299 Da
  • ChemSpider ID607737

More details:

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

Benzeneacetamide, N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-nitro- [ACD/Index Name]
N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophenyl)acetamid [German] [ACD/IUPAC Name]
N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophenyl)acetamide [ACD/IUPAC Name]
N-(5-Isobutyl-1,3,4-thiadiazol-2-yl)-2-(2-nitrophényl)acétamide [French] [ACD/IUPAC Name]
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(2-nitrophenyl)acetamide
MFCD03351875
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-2-(2-nitro-phenyl)-acetamide
N-[5-(2-methylpropyl)(1,3,4-thiadiazol-2-yl)]-2-(2-nitrophenyl)acetamide

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

MLS000577867 [DBID]
SMR000197577 [DBID]
ZINC00074026 [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: 1.635
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.44
ACD/KOC (pH 5.5): 1204.91
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.60
ACD/KOC (pH 7.4): 1197.83
Polar Surface Area: 129 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 237.2±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.73E-011  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  17.98
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.263 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.745E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -13.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.941
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6095
   Biowin2 (Non-Linear Model)     :   0.4493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1177  (months      )
   Biowin4 (Primary Survey Model) :   3.3455  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4303
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8961
 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):  7.05E-007 Pa (5.29E-009 mm Hg)
  Log Koa (Koawin est  ): 15.941
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25 
       Octanol/air (Koa) model:  2.14E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8756 E-12 cm3/molecule-sec
      Half-Life =     1.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  991.4
      Log Koc:  2.996 

 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 = 1.396 (BCF = 24.89)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.129E+011  hours   (2.97E+010 days)
    Half-Life from Model Lake : 7.777E+012  hours   (3.24E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.99e-006       43.7         1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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