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ChemSpider 2D Image | N-Cyclohexyl-4-(4-nitrophenyl)-1-piperazinecarbothioamide | C17H24N4O2S

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

  • Molecular FormulaC17H24N4O2S
  • Average mass348.463 Da
  • Monoisotopic mass348.161987 Da
  • ChemSpider ID2181434

More details:






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

1-Piperazinecarbothioamide, N-cyclohexyl-4-(4-nitrophenyl)- [ACD/Index Name]
N-Cyclohexyl-4-(4-nitrophenyl)-1-piperazincarbothioamid [German] [ACD/IUPAC Name]
N-Cyclohexyl-4-(4-nitrophenyl)-1-piperazinecarbothioamide [ACD/IUPAC Name]
N-Cyclohexyl-4-(4-nitrophényl)-1-pipérazinecarbothioamide [French] [ACD/IUPAC Name]
N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carbothioamide
(cyclohexylamino)[4-(4-nitrophenyl)piperazinyl]methane-1-thione
4-(4-Nitro-phenyl)-piperazine-1-carbothioic acid cyclohexylamide

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

MLS000574247 [DBID]
SMR000195838 [DBID]
ZINC04549870 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.6±3.0 kJ/mol
Flash Point: 269.7±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 118.03
ACD/KOC (pH 5.5): 1058.64
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 118.04
ACD/KOC (pH 7.4): 1058.66
Polar Surface Area: 96 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 65.0±5.0 dyne/cm
Molar Volume: 270.5±5.0 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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-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):  20.57
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0674 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.592E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -9.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2815
   Biowin2 (Non-Linear Model)     :   0.0183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9505  (months      )
   Biowin4 (Primary Survey Model) :   3.1540  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2475
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4431
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 13.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  3.21 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.4135 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  955.3
      Log Koc:  2.980 

 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 = 2.100 (BCF = 126)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  8.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.339E+008  hours   (5.581E+006 days)
    Half-Life from Model Lake : 1.461E+009  hours   (6.088E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.000356        1.14         1000       
   Water     9.02            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.11            1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

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