ChemSpider 2D Image | HT1171 | C7H4N2O4S2

HT1171

  • Molecular FormulaC7H4N2O4S2
  • Average mass244.248 Da
  • Monoisotopic mass243.961243 Da
  • ChemSpider ID5376004

More details:

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

1,3,4-Oxathiazol-2-one, 5-(5-methyl-4-nitro-2-thienyl)- [ACD/Index Name]
192880-96-9 [RN]
5-(2-Methyl-3-nitrothiophen-2-yl)-1,3,4-oxathiazol-2-one
5-(5-Methyl-4-nitro-2-thienyl)-1,3,4-oxathiazol-2-on [German] [ACD/IUPAC Name]
5-(5-Methyl-4-nitro-2-thienyl)-1,3,4-oxathiazol-2-one [ACD/IUPAC Name]
5-(5-Méthyl-4-nitro-2-thiényl)-1,3,4-oxathiazol-2-one [French] [ACD/IUPAC Name]
HT1171
MFCD01025641
5-(5-METHYL-4-NITROTHIOPHEN-2-YL)-1,3,4-OXATHIAZOL-2-ONE
CHEMBL2336253

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

EU-0068868 [DBID]
ZINC02473735 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 392.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.3±30.7 °C
Index of Refraction: 1.808
Molar Refractivity: 56.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.01
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.58
ACD/KOC (pH 5.5): 162.12
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.58
ACD/KOC (pH 7.4): 162.12
Polar Surface Area: 138 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 85.8±7.0 dyne/cm
Molar Volume: 130.3±7.0 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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-007  (Modified Grain method)
    Subcooled liquid VP: 4.58E-006 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):  71.69
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.599 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.366E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -5.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3809
   Biowin2 (Non-Linear Model)     :   0.0839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1524
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1548
 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):  0.000611 Pa (4.58E-006 mm Hg)
  Log Koa (Koawin est  ): 7.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00491 
       Octanol/air (Koa) model:  1.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.151 
       Mackay model           :  0.282 
       Octanol/air (Koa) model:  0.0012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.3849 E-12 cm3/molecule-sec
      Half-Life =     3.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    37.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  358
      Log Koc:  2.554 

 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 = 1.248 (BCF = 17.69)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6730  hours   (280.4 days)
    Half-Life from Model Lake : 7.354E+004  hours   (3064 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.641           75.8         1000       
   Water     18.3            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.158           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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