Found 1 result

Search term: ZLOXYEZYWCTXHU-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Thenitrazole | C8H5N3O3S2


  • Molecular FormulaC8H5N3O3S2
  • Average mass255.274 Da
  • Monoisotopic mass254.977234 Da
  • ChemSpider ID18505

More details:

Featured data source

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

223-282-9 [EINECS]
2-Thiophenecarboxamide, N-(5-nitro-2-thiazolyl)- [ACD/Index Name]
N-(5-Nitro-1,3-thiazol-2-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(5-Nitro-1,3-thiazol-2-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(5-Nitro-1,3-thiazol-2-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]
3810-35-3 [RN]
4-27-00-04679 [Beilstein]

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

BAS 00627279 [DBID]
BRN 0247925 [DBID]
TC 109 [DBID]
ZINC04217523 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.753
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 7.31
ACD/KOC (pH 5.5): 116.21
ACD/LogD (pH 7.4): 0.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.12
Polar Surface Area: 144 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 85.2±3.0 dyne/cm
Molar Volume: 152.3±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.42E-009  (Modified Grain method)
    MP  (exp database):  255.5 deg C
    Subcooled liquid VP: 4.63E-007 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):  148.5
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.212E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -13.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5311
   Biowin2 (Non-Linear Model)     :   0.3933
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4113  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0754
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3276
 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):  6.17E-005 Pa (4.63E-007 mm Hg)
  Log Koa (Koawin est  ): 15.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  397 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7515 E-12 cm3/molecule-sec
      Half-Life =     1.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.1
      Log Koc:  2.090 

 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 = 0.908 (BCF = 8.084)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.029E+011  hours   (2.096E+010 days)
    Half-Life from Model Lake : 5.486E+012  hours   (2.286E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       2.75e-007       29.3         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr


Click to predict properties on the Chemicalize site

Feedback Form