ChemSpider 2D Image | 5-nitro-2-thiophenecarbaldehyde oxime | C5H4N2O3S

5-nitro-2-thiophenecarbaldehyde oxime

  • Molecular FormulaC5H4N2O3S
  • Average mass172.162 Da
  • Monoisotopic mass171.994263 Da
  • ChemSpider ID7840911

  • Double-bond stereo - Double-bond stereo

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

(E)-N-[(5-NITROTHIOPHEN-2-YL)METHYLIDENE]HYDROXYLAMINE
(E)-N-Hydroxy-1-(5-nitro-2-thienyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-Hydroxy-1-(5-nitro-2-thienyl)methanimine [ACD/IUPAC Name]
(E)-N-Hydroxy-1-(5-nitro-2-thiényl)méthanimine [French] [ACD/IUPAC Name]
2-Thiophenecarboxaldehyde, 5-nitro-, oxime [ACD/Index Name]
5-nitro-2-thiophenecarbaldehyde oxime
(E)-5-nitrothiophene-2-carbaldehyde oxime
(E)-N-hydroxy-1-(5-nitrothiophen-2-yl)methanimine
(hydroxyimino)(5-nitro(2-thienyl))methane
(NE)-N-[(5-nitrothiophen-2-yl)methylidene]hydroxylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC511998 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 313.7±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 143.5±23.7 °C
    Index of Refraction: 1.685
    Molar Refractivity: 40.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.63
    ACD/BCF (pH 5.5): 10.23
    ACD/KOC (pH 5.5): 183.92
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 10.20
    ACD/KOC (pH 7.4): 183.27
    Polar Surface Area: 107 Å2
    Polarizability: 16.0±0.5 10-24cm3
    Surface Tension: 75.2±7.0 dyne/cm
    Molar Volume: 106.3±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-006  (Modified Grain method)
    Subcooled liquid VP: 2.31E-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):  1272
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1214.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.536E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -7.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3605
   Biowin2 (Non-Linear Model)     :   0.1251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4910  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0191
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4642
 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):  0.00308 Pa (2.31E-005 mm Hg)
  Log Koa (Koawin est  ): 9.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000974 
       Octanol/air (Koa) model:  0.000248 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.034 
       Mackay model           :  0.0723 
       Octanol/air (Koa) model:  0.0194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7657 E-12 cm3/molecule-sec
      Half-Life =     2.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0531 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  597.2
      Log Koc:  2.776 

 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 = 0.458 (BCF = 2.869)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+006  hours   (4.179E+004 days)
    Half-Life from Model Lake : 1.094E+007  hours   (4.559E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       0.00909         53.9         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

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