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Search term: MF = 'C_{19}H_{17}N_{3}OS'
ChemSpider 2D Image | 1-(4-Phenoxyphenyl)-3-(3-pyridinylmethyl)thiourea | C19H17N3OS

1-(4-Phenoxyphenyl)-3-(3-pyridinylmethyl)thiourea

  • Molecular FormulaC19H17N3OS
  • Average mass335.423 Da
  • Monoisotopic mass335.109222 Da
  • ChemSpider ID779442

More details:

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

1-(4-Phenoxyphenyl)-3-(3-pyridinylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-(4-Phenoxyphenyl)-3-(3-pyridinylmethyl)thiourea [ACD/IUPAC Name]
1-(4-Phénoxyphényl)-3-(3-pyridinylméthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(4-phenoxyphenyl)-N'-(3-pyridinylmethyl)- [ACD/Index Name]
1-(4-phenoxyphenyl)-3-(3-pyridylmethyl)thiourea
1-(4-phenoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
1-(4-Phenoxy-phenyl)-3-pyridin-3-ylmethyl-thiourea
474502-67-5 [RN]
N-(4-phenoxyphenyl)-N'-(3-pyridinylmethyl)thiourea
N-(4-phenoxyphenyl)-N'-(pyridin-3-ylmethyl)thiourea

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

ZINC00467256 [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: 497.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.6±3.0 kJ/mol
    Flash Point: 254.9±31.5 °C
    Index of Refraction: 1.687
    Molar Refractivity: 100.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 161.44
    ACD/KOC (pH 5.5): 1288.61
    ACD/LogD (pH 7.4): 3.26
    ACD/BCF (pH 7.4): 177.67
    ACD/KOC (pH 7.4): 1418.15
    Polar Surface Area: 78 Å2
    Polarizability: 39.8±0.5 10-24cm3
    Surface Tension: 61.3±3.0 dyne/cm
    Molar Volume: 263.7±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) =  3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-009  (Modified Grain method)
    Subcooled liquid VP: 9.74E-008 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):  599.1
       log Kow used: 3.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3413 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.577E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.99  (KowWin est)
  Log Kaw used:  -10.743  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9034
   Biowin2 (Non-Linear Model)     :   0.9660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1534  (months      )
   Biowin4 (Primary Survey Model) :   3.6325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0538
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0575
 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):  1.3E-005 Pa (9.74E-008 mm Hg)
  Log Koa (Koawin est  ): 14.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.231 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.893 
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1839 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.776E+004
      Log Koc:  4.249 

 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 = 2.375 (BCF = 237)
       log Kow used: 3.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.426E+009  hours   (1.011E+008 days)
    Half-Life from Model Lake : 2.647E+010  hours   (1.103E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.61  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.29  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       2.72e-005       2.14         1000       
   Water     8.51            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  2.49            1.3e+004     0          
     Persistence Time: 2.92e+003 hr

    Click to predict properties on the Chemicalize site


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