ChemSpider 2D Image | 1-(2-Methoxy-5-methylphenyl)-3-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}thiourea | C21H27N3O3S2

1-(2-Methoxy-5-methylphenyl)-3-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}thiourea

  • Molecular FormulaC21H27N3O3S2
  • Average mass433.587 Da
  • Monoisotopic mass433.149384 Da
  • ChemSpider ID2242948

More details:

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

1-(2-Methoxy-5-methylphenyl)-3-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}thioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxy-5-methylphenyl)-3-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}thiourea [ACD/IUPAC Name]
1-(2-Méthoxy-5-méthylphényl)-3-{4-[(4-méthyl-1-pipéridinyl)sulfonyl]phényl}thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-methoxy-5-methylphenyl)-N'-[4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl]- [ACD/Index Name]
1-(2-Methoxy-5-methyl-phenyl)-3-[4-(4-methyl-piperidine-1-sulfonyl)-phenyl]-thiourea
1-(2-methoxy-5-methylphenyl)-3-{4-[(4-methylpiperidin-1-yl)sulfonyl]phenyl}thiourea
3-(2-METHOXY-5-METHYLPHENYL)-1-[4-(4-METHYLPIPERIDIN-1-YLSULFONYL)PHENYL]THIOUREA
3-(2-METHOXY-5-METHYLPHENYL)-1-{4-[(4-METHYLPIPERIDIN-1-YL)SULFONYL]PHENYL}THIOUREA
MFCD07041727
N-(2-methoxy-5-methylphenyl)-N'-{4-[(4-methyl-1-piperidinyl)sulfonyl]phenyl}thiourea

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.3±32.9 °C
Index of Refraction: 1.639
Molar Refractivity: 119.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 4.16
ACD/BCF (pH 5.5): 854.15
ACD/KOC (pH 5.5): 4365.09
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 853.88
ACD/KOC (pH 7.4): 4363.69
Polar Surface Area: 111 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 333.3±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-012  (Modified Grain method)
    Subcooled liquid VP: 4.25E-010 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):  0.1925
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00031422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.098E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -10.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9379
   Biowin2 (Non-Linear Model)     :   0.9144
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0538  (months      )
   Biowin4 (Primary Survey Model) :   3.4362  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0648
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1933
 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):  5.67E-008 Pa (4.25E-010 mm Hg)
  Log Koa (Koawin est  ): 14.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.9 
       Octanol/air (Koa) model:  173 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 133.7118 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.937E+004
      Log Koc:  4.287 

 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 = 2.899 (BCF = 793.3)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.526E+008  hours   (3.136E+007 days)
    Half-Life from Model Lake :  8.21E+009  hours   (3.421E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.0151          1.92         1000       
   Water     8.48            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  12.4            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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