ChemSpider 2D Image | Nithiazide | C6H8N4O3S

Nithiazide

  • Molecular FormulaC6H8N4O3S
  • Average mass216.218 Da
  • Monoisotopic mass216.031708 Da
  • ChemSpider ID8446

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

139-94-6 [RN]
1-Ethyl-3-(5-nitro-1,3-thiazol-2-yl)harnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-(5-nitro-1,3-thiazol-2-yl)urea [ACD/IUPAC Name]
1-Éthyl-3-(5-nitro-1,3-thiazol-2-yl)urée [French] [ACD/IUPAC Name]
1-ethyl-3-(5-nitro-2-thiazolyl)urea
205-387-1 [EINECS]
3-ethyl-1-(5-nitro-1,3-thiazol-2-yl)urea
hepzide [Trade name]
N-Ethyl-N′-(5-nitro-2-thiazolyl)urea
Nithiazide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G9PO1G721T [DBID]
UNII:G9PO1G721T [DBID]
BRN 0218168 [DBID]
CCRIS 435 [DBID]
HSDB 7098 [DBID]
NCI-C03792 [DBID]
UNII-G9PO1G721T [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.53
ACD/KOC (pH 5.5): 66.85
ACD/LogD (pH 7.4): 0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.03
Polar Surface Area: 128 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 69.8±3.0 dyne/cm
Molar Volume: 142.4±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) =  1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-007  (Modified Grain method)
    MP  (exp database):  228 deg C
    Subcooled liquid VP: 1.99E-005 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):  1304
       log Kow used: 1.23 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  300 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15110 mg/L
    Wat Sol (Exper. database match) =  300.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.858E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -13.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3396
   Biowin2 (Non-Linear Model)     :   0.0711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0606
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4730
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 14.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  61.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1971 E-12 cm3/molecule-sec
      Half-Life =     2.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.697 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.41
      Log Koc:  1.694 

 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 = 0.248 (BCF = 1.77)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.65E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.218E+011  hours   (2.174E+010 days)
    Half-Life from Model Lake : 5.692E+012  hours   (2.372E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       2.71e-008       49.4         1000       
   Water     37.6            900          1000       
   Soil      62.3            1.8e+003     1000       
   Sediment  0.0844          8.1e+003     0          
     Persistence Time: 1.1e+003 hr




                    

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