ChemSpider 2D Image | 1-(4-Chlorobenzyl)-3-[4-(1-piperidinylcarbonyl)phenyl]thiourea | C20H22ClN3OS

1-(4-Chlorobenzyl)-3-[4-(1-piperidinylcarbonyl)phenyl]thiourea

  • Molecular FormulaC20H22ClN3OS
  • Average mass387.926 Da
  • Monoisotopic mass387.117218 Da
  • ChemSpider ID1652540

More details:

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

1-(4-Chlorbenzyl)-3-[4-(1-piperidinylcarbonyl)phenyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-3-[4-(1-piperidinylcarbonyl)phenyl]thiourea [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-3-[4-(1-pipéridinylcarbonyl)phényl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[(4-chlorophenyl)methyl]-N'-[4-(1-piperidinylcarbonyl)phenyl]- [ACD/Index Name]
1-(4-chlorobenzyl)-3-[4-(piperidin-1-ylcarbonyl)phenyl]thiourea
1-(4-Chloro-benzyl)-3-[4-(piperidine-1-carbonyl)-phenyl]-thiourea
3-[(4-CHLOROPHENYL)METHYL]-1-[4-(PIPERIDINE-1-CARBONYL)PHENYL]THIOUREA
4-[({[(4-chlorophenyl)methyl]amino}thioxomethyl)amino]phenyl piperidyl ketone
MFCD04228557
N-(4-chlorobenzyl)-N'-[4-(1-piperidinylcarbonyl)phenyl]thiourea

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

ZINC02858329 [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: 560.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.5±32.9 °C
Index of Refraction: 1.669
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.91
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.79
ACD/KOC (pH 5.5): 1396.45
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.79
ACD/KOC (pH 7.4): 1396.39
Polar Surface Area: 76 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 297.0±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-011  (Modified Grain method)
    Subcooled liquid VP: 5.33E-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):  1.815
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.045093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.057E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.889
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8007
   Biowin2 (Non-Linear Model)     :   0.7042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0269  (months      )
   Biowin4 (Primary Survey Model) :   3.5336  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0738
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0728
 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):  7.11E-007 Pa (5.33E-009 mm Hg)
  Log Koa (Koawin est  ): 15.889
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22 
       Octanol/air (Koa) model:  1.9E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.9034 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7599
      Log Koc:  3.881 

 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 = 2.277 (BCF = 189.2)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.928E+010  hours   (2.053E+009 days)
    Half-Life from Model Lake : 5.376E+011  hours   (2.24E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              24.50  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.23  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       2.74e-005       1.82         1000       
   Water     8.66            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.89            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

Click to predict properties on the Chemicalize site


Advertisement