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Search term: JSGITMPYGNUQPT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-Methyl-N-{4-[(4-nitrophenyl)amino]phenyl}-1-piperazinecarbothioamide 4-oxide | C18H21N5O3S

4-Methyl-N-{4-[(4-nitrophenyl)amino]phenyl}-1-piperazinecarbothioamide 4-oxide

  • Molecular FormulaC18H21N5O3S
  • Average mass387.456 Da
  • Monoisotopic mass387.136505 Da
  • ChemSpider ID4677932

More details:

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

113962-61-1 [RN]
1-Piperazinecarbothioamide, 4-methyl-N-[4-[(4-nitrophenyl)amino]phenyl]-, 4-oxide [ACD/Index Name]
4-Methyl-N-{4-[(4-nitrophenyl)amino]phenyl}-1-piperazincarbothioamid-4-oxid [German] [ACD/IUPAC Name]
4-Methyl-N-{4-[(4-nitrophenyl)amino]phenyl}-1-piperazinecarbothioamide 4-oxide [ACD/IUPAC Name]
4-Oxyde de 4-méthyl-N-{4-[(4-nitrophényl)amino]phényl}-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
1-METHYL-4-({4-[(4-NITROPHENYL)AMINO]PHENYL}CARBAMOTHIOYL)PIPERAZIN-1-IUM-1-OLATE
1-Piperazinecarbothioamide, 4-methyl-N-(4-((4-nitrophenyl)amino)phenyl)-, 4-oxide
1-PIPERAZINECARBOTHIOAMIDE,4-METHYL-N-(4-((4-NITROPHENYL)AMINO)PHENYL )-,4-OXIDE

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

Cgp 13231 [DBID]
Cgp-13231 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.63
ACD/KOC (pH 5.5): 47.64
ACD/LogD (pH 7.4): 0.65
ACD/BCF (pH 7.4): 1.83
ACD/KOC (pH 7.4): 53.59
Polar Surface Area: 122 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-020  (Modified Grain method)
    Subcooled liquid VP: 3.73E-017 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):  2433
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026418 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.78E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.727E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -24.398  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2340
   Biowin2 (Non-Linear Model)     :   0.0143
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9820  (months      )
   Biowin4 (Primary Survey Model) :   3.2759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5264
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9844
 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):  4.97E-015 Pa (3.73E-017 mm Hg)
  Log Koa (Koawin est  ): 24.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+008 
       Octanol/air (Koa) model:  4.35E+011 
   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 = 310.0009 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.842 Min
   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    :  2.045E+004
      Log Koc:  4.311 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.78E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+023  hours   (4.916E+021 days)
    Half-Life from Model Lake : 1.287E+024  hours   (5.363E+022 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       6.6e-009        0.828        1000       
   Water     49              1.44e+003    1000       
   Soil      50.9            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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