ChemSpider 2D Image | 4-Formyl-N-(4-nitrophenyl)-1-piperazinecarbothioamide | C12H14N4O3S

4-Formyl-N-(4-nitrophenyl)-1-piperazinecarbothioamide

  • Molecular FormulaC12H14N4O3S
  • Average mass294.330 Da
  • Monoisotopic mass294.078674 Da
  • ChemSpider ID2019353

More details:

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

1-Piperazinecarbothioamide, 4-formyl-N-(4-nitrophenyl)- [ACD/Index Name]
4-Formyl-N-(4-nitrophenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
4-Formyl-N-(4-nitrophenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
4-Formyl-N-(4-nitrophényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
4-(((4-NITROPHENYL)AMINO)THIOXOMETHYL)PIPERAZINECARBALDEHYDE
4-{[(4-nitrophenyl)amino]thioxomethyl}piperazinecarbaldehyde
4-{[(4-Nitrophenyl)amino]thioxomethyl}piperazinecarboxaldehyde
4-formyl-N-(4-nitrophenyl)piperazine-1-carbothioamide
959579-20-5 [RN]
MFCD02662121 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 503.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.4±32.9 °C
Index of Refraction: 1.762
Molar Refractivity: 79.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.31
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.75
ACD/KOC (pH 5.5): 51.88
ACD/LogD (pH 7.4): 0.62
ACD/BCF (pH 7.4): 1.75
ACD/KOC (pH 7.4): 51.88
Polar Surface Area: 113 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 97.6±3.0 dyne/cm
Molar Volume: 193.5±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-009  (Modified Grain method)
    Subcooled liquid VP: 4.75E-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):  2397
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  564.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.451E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -13.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.461
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7227
   Biowin2 (Non-Linear Model)     :   0.8460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2707  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0140
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3755
 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):  6.33E-005 Pa (4.75E-007 mm Hg)
  Log Koa (Koawin est  ): 13.461
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0474 
       Octanol/air (Koa) model:  7.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.631 
       Mackay model           :  0.791 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0675 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.994 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.14
      Log Koc:  1.520 

 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: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.033E+012  hours   (4.306E+010 days)
    Half-Life from Model Lake : 1.127E+013  hours   (4.697E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.54e-008       1.99         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

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