ChemSpider 2D Image | 3-(4-Acetylphenyl)-1-methyl-1-(1-methyl-4-piperidinyl)thiourea | C16H23N3OS

3-(4-Acetylphenyl)-1-methyl-1-(1-methyl-4-piperidinyl)thiourea

  • Molecular FormulaC16H23N3OS
  • Average mass305.438 Da
  • Monoisotopic mass305.156189 Da
  • ChemSpider ID624115

More details:

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

3-(4-Acetylphenyl)-1-methyl-1-(1-methyl-4-piperidinyl)thioharnstoff [German] [ACD/IUPAC Name]
3-(4-Acetylphenyl)-1-methyl-1-(1-methyl-4-piperidinyl)thiourea [ACD/IUPAC Name]
3-(4-Acétylphényl)-1-méthyl-1-(1-méthyl-4-pipéridinyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N'-(4-acetylphenyl)-N-methyl-N-(1-methyl-4-piperidinyl)- [ACD/Index Name]
1-acetyl-4-({[methyl(1-methyl(4-piperidyl))amino]thioxomethyl}amino)benzene
3-(4-acetylphenyl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
3-(4-Acetyl-phenyl)-1-methyl-1-(1-methyl-piperidin-4-yl)-thiourea
MFCD03760447
N'-(4-acetylphenyl)-N-methyl-N-(1-methyl-4-piperidinyl)thiourea
N'-(4-acetylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)thiourea

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

A3323/0141150 [DBID]
MLS000583299 [DBID]
SMR000201135 [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: 427.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.5±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 89.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): -0.89
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.80
ACD/BCF (pH 7.4): 1.48
ACD/KOC (pH 7.4): 26.14
Polar Surface Area: 68 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 258.2±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) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-007  (Modified Grain method)
    Subcooled liquid VP: 3.35E-006 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):  3355
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  288.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.294E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -10.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6139
   Biowin2 (Non-Linear Model)     :   0.2120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1927  (months      )
   Biowin4 (Primary Survey Model) :   3.3023  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0884
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2596
 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):  0.000447 Pa (3.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.35 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.0081 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  150.8
      Log Koc:  2.178 

 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 = -0.152 (BCF = 0.7051)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.617E+009  hours   (1.09E+008 days)
    Half-Life from Model Lake : 2.855E+010  hours   (1.19E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       4.09e-006       1.14         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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