ChemSpider 2D Image | MFCD09265782 | C13H10N4O4S2

MFCD09265782

  • Molecular FormulaC13H10N4O4S2
  • Average mass350.373 Da
  • Monoisotopic mass350.014343 Da
  • ChemSpider ID8491329

More details:

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

Acetamide, N-(4-methyl-2-thiazolyl)-2-[(5-nitro-2-benzoxazolyl)thio]- [ACD/Index Name]
MFCD09265782
N-(4-Methyl-1,3-thiazol-2-yl)-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Methyl-1,3-thiazol-2-yl)-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acetamide [ACD/IUPAC Name]
N-(4-Méthyl-1,3-thiazol-2-yl)-2-[(5-nitro-1,3-benzoxazol-2-yl)sulfanyl]acétamide [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.717
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.28
ACD/KOC (pH 5.5): 1051.09
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 75.94
ACD/KOC (pH 7.4): 680.59
Polar Surface Area: 167 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 87.1±5.0 dyne/cm
Molar Volume: 220.9±5.0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-012  (Modified Grain method)
    Subcooled liquid VP: 9.08E-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):  5.061
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.953E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -18.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.832
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5405
   Biowin2 (Non-Linear Model)     :   0.2303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1263  (months      )
   Biowin4 (Primary Survey Model) :   3.3708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2674
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6734
 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):  1.21E-007 Pa (9.08E-010 mm Hg)
  Log Koa (Koawin est  ): 21.832
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  24.8 
       Octanol/air (Koa) model:  1.67E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.3833 E-12 cm3/molecule-sec
      Half-Life =     1.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.679 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    :  1.806E+004
      Log Koc:  4.257 

 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 = 1.730 (BCF = 53.76)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.108E+017  hours   (8.781E+015 days)
    Half-Life from Model Lake : 2.299E+018  hours   (9.58E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               7.30  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.17  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       4.04e-011       27.4         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.6            2.88e+003    1000       
   Sediment  0.37            1.3e+004     0          
     Persistence Time: 2.74e+003 hr

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