ChemSpider 2D Image | 2,2-Dimethyl-N-{[4-(4-nitrophenyl)piperazin-1-yl]carbothioyl}propanamide | C16H22N4O3S

2,2-Dimethyl-N-{[4-(4-nitrophenyl)piperazin-1-yl]carbothioyl}propanamide

  • Molecular FormulaC16H22N4O3S
  • Average mass350.436 Da
  • Monoisotopic mass350.141266 Da
  • ChemSpider ID2266532

More details:

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

2,2-Dimethyl-N-{[4-(4-nitrophenyl)-1-piperazinyl]carbonothioyl}propanamid [German] [ACD/IUPAC Name]
2,2-Dimethyl-N-{[4-(4-nitrophenyl)-1-piperazinyl]carbonothioyl}propanamide [ACD/IUPAC Name]
2,2-Diméthyl-N-{[4-(4-nitrophényl)-1-pipérazinyl]carbonothioyl}propanamide [French] [ACD/IUPAC Name]
2,2-Dimethyl-N-{[4-(4-nitrophenyl)piperazin-1-yl]carbothioyl}propanamide
Propanamide, 2,2-dimethyl-N-[[4-(4-nitrophenyl)-1-piperazinyl]thioxomethyl]- [ACD/Index Name]
2,2-dimethyl-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]propanamide
2,2-Dimethyl-N-[4-(4-nitro-phenyl)-piperazine-1-carbothioyl]-propionamide
2,2-dimethyl-N-{[4-(4-nitrophenyl)piperazin-1-yl]carbonothioyl}propanamide
839694-99-4 [RN]

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

ZINC04841356 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.607
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.60
    ACD/KOC (pH 5.5): 271.14
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.60
    ACD/KOC (pH 7.4): 271.10
    Polar Surface Area: 113 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 275.7±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.82E-011  (Modified Grain method)
    Subcooled liquid VP: 9.71E-009 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):  8.691
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6897 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.149E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -12.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3068
   Biowin2 (Non-Linear Model)     :   0.0457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6798  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2032  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1689
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0233
 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):  1.29E-006 Pa (9.71E-009 mm Hg)
  Log Koa (Koawin est  ): 15.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.32 
       Octanol/air (Koa) model:  294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.1437 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  564.2
      Log Koc:  2.751 

 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 = 1.518 (BCF = 32.99)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.071E+010  hours   (2.946E+009 days)
    Half-Life from Model Lake : 7.714E+011  hours   (3.214E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       4.63e-006       1.91         1000       
   Water     7.73            4.32e+003    1000       
   Soil      92.1            8.64e+003    1000       
   Sediment  0.161           3.89e+004    0          
     Persistence Time: 6.11e+003 hr

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