ChemSpider 2D Image | (4-Nitrophenyl)({(Z)-[(5-nitro-2-thienyl)methylene]amino}oxy)methanone | C12H7N3O6S

(4-Nitrophenyl)({(Z)-[(5-nitro-2-thienyl)methylene]amino}oxy)methanone

  • Molecular FormulaC12H7N3O6S
  • Average mass321.266 Da
  • Monoisotopic mass321.005554 Da
  • ChemSpider ID9004878

  • Double-bond stereo - Double-bond stereo

More details:

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

(4-Nitrophenyl)({(Z)-[(5-nitro-2-thienyl)methylen]amino}oxy)methanon [German] [ACD/IUPAC Name]
(4-Nitrophenyl)({(Z)-[(5-nitro-2-thienyl)methylene]amino}oxy)methanone [ACD/IUPAC Name]
(4-Nitrophényl)({(Z)-[(5-nitro-2-thiényl)méthylène]amino}oxy)méthanone [French] [ACD/IUPAC Name]
2-Thiophenecarboxaldehyde, 5-nitro-, O-(4-nitrobenzoyl)oxime [ACD/Index Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 525.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 271.7±32.9 °C
Index of Refraction: 1.687
Molar Refractivity: 77.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.82
ACD/KOC (pH 5.5): 1373.49
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.82
ACD/KOC (pH 7.4): 1373.49
Polar Surface Area: 159 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 73.5±7.0 dyne/cm
Molar Volume: 202.5±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-009  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  11.43
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.3867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.667E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -8.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0155
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1500  (months      )
   Biowin4 (Primary Survey Model) :   3.1675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5793
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1315
 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):  5.24E-005 Pa (3.93E-007 mm Hg)
  Log Koa (Koawin est  ): 11.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0573 
       Octanol/air (Koa) model:  0.137 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.674 
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  0.916 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.9211 E-12 cm3/molecule-sec
      Half-Life =     2.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5330
      Log Koc:  3.727 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.933E+000  L/mol-sec
  Kb Half-Life at pH 8:      21.552  hours  
  Kb Half-Life at pH 7:       8.980  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.568 (BCF = 37.03)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.691E+007  hours   (1.121E+006 days)
    Half-Life from Model Lake : 2.935E+008  hours   (1.223E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       0.000773        52.2         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement