ChemSpider 2D Image | 1-Ethyl-3-(4-methoxyphenyl)-1-(4-pyridinylmethyl)thiourea | C16H19N3OS

1-Ethyl-3-(4-methoxyphenyl)-1-(4-pyridinylmethyl)thiourea

  • Molecular FormulaC16H19N3OS
  • Average mass301.407 Da
  • Monoisotopic mass301.124878 Da
  • ChemSpider ID624136

More details:

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

1-Ethyl-3-(4-methoxyphenyl)-1-(4-pyridinylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-Ethyl-3-(4-methoxyphenyl)-1-(4-pyridinylmethyl)thiourea [ACD/IUPAC Name]
1-Éthyl-3-(4-méthoxyphényl)-1-(4-pyridinylméthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-ethyl-N'-(4-methoxyphenyl)-N-(4-pyridinylmethyl)- [ACD/Index Name]
[ethyl(4-pyridylmethyl)amino][(4-methoxyphenyl)amino]methane-1-thione
1-ethyl-3-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)thiourea
1-Ethyl-3-(4-methoxy-phenyl)-1-pyridin-4-ylmethyl-thiourea
3-ETHYL-1-(4-METHOXYPHENYL)-3-(PYRIDIN-4-YLMETHYL)THIOUREA
3-ETHYL-1-(4-METHOXYPHENYL)-3-[(PYRIDIN-4-YL)METHYL]THIOUREA
N-ethyl-N'-(4-methoxyphenyl)-N-(4-pyridinylmethyl)thiourea
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3324/0141178 [DBID]
ZINC00111703 [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: 450.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.9±3.0 kJ/mol
Flash Point: 226.3±31.5 °C
Index of Refraction: 1.644
Molar Refractivity: 90.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.01
ACD/BCF (pH 5.5): 18.58
ACD/KOC (pH 5.5): 261.81
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.98
ACD/KOC (pH 7.4): 337.96
Polar Surface Area: 69 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 56.2±3.0 dyne/cm
Molar Volume: 248.6±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-008  (Modified Grain method)
    Subcooled liquid VP: 2.96E-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):  1.164e+004
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7501 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.329E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -9.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2066  (months      )
   Biowin4 (Primary Survey Model) :   3.6767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1641
   Biowin6 (MITI Non-Linear Model):   0.0422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1834
 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):  0.000395 Pa (2.96E-006 mm Hg)
  Log Koa (Koawin est  ): 12.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0076 
       Octanol/air (Koa) model:  0.906 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.215 
       Mackay model           :  0.378 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.1881 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.050 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1954
      Log Koc:  3.291 

 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 = 1.394 (BCF = 24.8)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.921E+008  hours   (1.217E+007 days)
    Half-Life from Model Lake : 3.186E+009  hours   (1.328E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       2.53e-005       2.1          1000       
   Water     12.5            1.44e+003    1000       
   Soil      87.4            2.88e+003    1000       
   Sediment  0.166           1.3e+004     0          
     Persistence Time: 2.53e+003 hr

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