ChemSpider 2D Image | [2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl][4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]methanone | C23H29N3OS

[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl][4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]methanone

  • Molecular FormulaC23H29N3OS
  • Average mass395.561 Da
  • Monoisotopic mass395.203125 Da
  • ChemSpider ID4456322

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

[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl][4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
[2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl][4-(4-phenyl-1,3-thiazol-2-yl)-1-piperazinyl]methanone [ACD/IUPAC Name]
[2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropyl][4-(4-phényl-1,3-thiazol-2-yl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
Methanone, [2,2-dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl][4-(4-phenyl-2-thiazolyl)-1-piperazinyl]- [ACD/Index Name]
[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl][4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
1-[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarbonyl]-4-(4-phenyl-1,3-thiazol-2-yl)piperazine
1-{[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropyl]carbonyl}-4-(4-phenyl-1,3-thiazol-2-yl)piperazine
2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl 4-(4-phenyl(1,3-thiazol-2-yl))piperazinyl ketone
MFCD05860225
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3753/0159106 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 564.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.8±3.0 kJ/mol
    Flash Point: 295.0±32.9 °C
    Index of Refraction: 1.623
    Molar Refractivity: 117.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 4.66
    ACD/BCF (pH 5.5): 1648.03
    ACD/KOC (pH 5.5): 5344.91
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4148.22
    ACD/KOC (pH 7.4): 13453.53
    Polar Surface Area: 65 Å2
    Polarizability: 46.4±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 331.9±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-011  (Modified Grain method)
    Subcooled liquid VP: 6.5E-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):  0.01842
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0772 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.85E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.353E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -12.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.1126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8259  (months      )
   Biowin4 (Primary Survey Model) :   3.0459  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1943
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2882
 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):  8.67E-007 Pa (6.5E-009 mm Hg)
  Log Koa (Koawin est  ): 18.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46 
       Octanol/air (Koa) model:  9.59E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.8971 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.468E+005
      Log Koc:  5.650 

 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 = 4.032 (BCF = 1.076e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  8.85E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.316E+011  hours   (5.482E+009 days)
    Half-Life from Model Lake : 1.435E+012  hours   (5.981E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       4.48e-006       0.473        1000       
   Water     2.08            1.44e+003    1000       
   Soil      48.2            2.88e+003    1000       
   Sediment  49.7            1.3e+004     0          
     Persistence Time: 5.45e+003 hr

    Click to predict properties on the Chemicalize site


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