ChemSpider 2D Image | 1-[2-(3-Chloro-4-ethoxyphenyl)ethyl]-3-phenylthiourea | C17H19ClN2OS

1-[2-(3-Chloro-4-ethoxyphenyl)ethyl]-3-phenylthiourea

  • Molecular FormulaC17H19ClN2OS
  • Average mass334.864 Da
  • Monoisotopic mass334.090668 Da
  • ChemSpider ID740385

More details:

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

1-[2-(3-Chlor-4-ethoxyphenyl)ethyl]-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-[2-(3-Chloro-4-ethoxyphenyl)ethyl]-3-phenylthiourea [ACD/IUPAC Name]
1-[2-(3-Chloro-4-éthoxyphényl)éthyl]-3-phénylthiourée [French] [ACD/IUPAC Name]
3-[2-(3-CHLORO-4-ETHOXYPHENYL)ETHYL]-1-PHENYLTHIOUREA
Thiourea, N-[2-(3-chloro-4-ethoxyphenyl)ethyl]-N'-phenyl- [ACD/Index Name]
1-[2-(3-Chloro-4-ethoxy-phenyl)-ethyl]-3-phenyl-thiourea
332374-37-5 [RN]
3926-67-8 [RN]

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

BAS 01506428 [DBID]
ZINC00380962 [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: 464.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.5±3.0 kJ/mol
    Flash Point: 234.5±31.5 °C
    Index of Refraction: 1.639
    Molar Refractivity: 96.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.07
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1058.67
    ACD/KOC (pH 5.5): 5090.05
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1058.65
    ACD/KOC (pH 7.4): 5089.97
    Polar Surface Area: 65 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 268.9±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    Subcooled liquid VP: 7.72E-007 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):  5.803
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00754 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.143
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9305
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0874  (months      )
   Biowin4 (Primary Survey Model) :   3.4182  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1532
   Biowin6 (MITI Non-Linear Model):   0.0312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6507
 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):  0.000103 Pa (7.72E-007 mm Hg)
  Log Koa (Koawin est  ): 12.143
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0291 
       Octanol/air (Koa) model:  0.341 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.513 
       Mackay model           :  0.7 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.3135 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.606 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4579
      Log Koc:  3.661 

 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 = 3.021 (BCF = 1051)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.19E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.003E+005  hours   (3.751E+004 days)
    Half-Life from Model Lake : 9.822E+006  hours   (4.093E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.00916         1.95         1000       
   Water     7.45            1.44e+003    1000       
   Soil      76.9            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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