ChemSpider 2D Image | (2E)-N-Hydroxy-2-[(5-nitro-2-thienyl)methylene]hydrazinecarboxamide | C6H6N4O4S

(2E)-N-Hydroxy-2-[(5-nitro-2-thienyl)methylene]hydrazinecarboxamide

  • Molecular FormulaC6H6N4O4S
  • Average mass230.201 Da
  • Monoisotopic mass230.010971 Da
  • ChemSpider ID9032548

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-Hydroxy-2-[(5-nitro-2-thienyl)methylen]hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-N-Hydroxy-2-[(5-nitro-2-thienyl)methylene]hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-N-Hydroxy-2-[(5-nitro-2-thiényl)méthylène]hydrazinecarboxamide [French] [ACD/IUPAC Name]
(2E)-N-hydroxy-2-[(5-nitrothiophen-2-yl)methylidene]hydrazinecarboxamide
Hydrazinecarboxamide, N-hydroxy-2-[(5-nitro-2-thienyl)methylene]-, (2E)- [ACD/Index Name]
395639-36-8 [RN]
5-nitrothiophene-2-carbaldehyde N-hydroxysemicarbazone(H2O)
HYDRAZINECARBOXAMIDE, N-HYDROXY-2-[(5-NITRO-2-THIENYL)METHYLENE]- [ACD/Index Name]
N-Hydroxy-2-((5-nitrothiophen-2-yl)methylene)hydrazinecarboxamide

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.737
Molar Refractivity: 52.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.07
ACD/KOC (pH 5.5): 36.41
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.04
ACD/KOC (pH 7.4): 35.60
Polar Surface Area: 148 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 88.7±7.0 dyne/cm
Molar Volume: 129.3±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-008 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):  4181
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75838 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.594E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -11.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3329
   Biowin2 (Non-Linear Model)     :   0.0590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5209  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1536
   Biowin6 (MITI Non-Linear Model):   0.0024
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 12.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  0.849 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7657 E-12 cm3/molecule-sec
      Half-Life =     1.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  725.8
      Log Koc:  2.861 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.539E+010  hours   (1.475E+009 days)
    Half-Life from Model Lake : 3.861E+011  hours   (1.609E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.39e-005       37.9         1000       
   Water     44.1            900          1000       
   Soil      55.8            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1e+003 hr

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