ChemSpider 2D Image | N'-(2,4-Dinitrobenzoyl)-2-thiophenecarbohydrazide | C12H8N4O6S

N'-(2,4-Dinitrobenzoyl)-2-thiophenecarbohydrazide

  • Molecular FormulaC12H8N4O6S
  • Average mass336.280 Da
  • Monoisotopic mass336.016449 Da
  • ChemSpider ID2369262

More details:

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

2-Thiophenecarboxylic acid, 2-(2,4-dinitrobenzoyl)hydrazide [ACD/Index Name]
N'-(2,4-Dinitrobenzoyl)-2-thiophencarbohydrazid [German] [ACD/IUPAC Name]
N'-(2,4-Dinitrobenzoyl)-2-thiophenecarbohydrazide [ACD/IUPAC Name]
N'-(2,4-Dinitrobenzoyl)-2-thiophènecarbohydrazide [French] [ACD/IUPAC Name]
2,4-Dinitro-benzoic acid N'-(thiophene-2-carbonyl)-hydrazide

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

BAS 00678426 [DBID]
ZINC01953623 [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: 668.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.3±3.0 kJ/mol
Flash Point: 358.1±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 79.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 124.50
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.12
ACD/KOC (pH 7.4): 107.34
Polar Surface Area: 178 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 75.9±3.0 dyne/cm
Molar Volume: 211.2±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) =  0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-013  (Modified Grain method)
    Subcooled liquid VP: 6.01E-011 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):  482.7
       log Kow used: 0.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4224.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.94  (KowWin est)
  Log Kaw used:  -14.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0226
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1169  (months      )
   Biowin4 (Primary Survey Model) :   3.1458  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9871
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1646
 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):  8.01E-009 Pa (6.01E-011 mm Hg)
  Log Koa (Koawin est  ): 15.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  374 
       Octanol/air (Koa) model:  658 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7010 E-12 cm3/molecule-sec
      Half-Life =     0.543 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  567.6
      Log Koc:  2.754 

 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: 0.94 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.349E+013  hours   (5.62E+011 days)
    Half-Life from Model Lake : 1.471E+014  hours   (6.131E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.26e-005       13           1000       
   Water     43.9            1.44e+003    1000       
   Soil      56              2.88e+003    1000       
   Sediment  0.0929          1.3e+004     0          
     Persistence Time: 1.27e+003 hr

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