ChemSpider 2D Image | 1-[2-(4-tert-butylphenoxy)ethyl]-3-phenylthiourea | C19H24N2OS

1-[2-(4-tert-butylphenoxy)ethyl]-3-phenylthiourea

  • Molecular FormulaC19H24N2OS
  • Average mass328.472 Da
  • Monoisotopic mass328.160919 Da
  • ChemSpider ID1415627

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

1-[2-(4-tert-butylphenoxy)ethyl]-3-phenylthiourea
1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-{2-[4-(2-Methyl-2-propanyl)phenoxy]ethyl}-3-phenylthiourea [ACD/IUPAC Name]
1-{2-[4-(2-Méthyl-2-propanyl)phénoxy]éthyl}-3-phénylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-[4-(1,1-dimethylethyl)phenoxy]ethyl]-N'-phenyl- [ACD/Index Name]
({2-[4-(tert-butyl)phenoxy]ethyl}amino)(phenylamino)methane-1-thione
1-[2-(4-tert-butylphenoxy)ethyl]-3-phenyl-thiourea
3-[2-(4-tert-butylphenoxy)ethyl]-1-phenylthiourea
609823-24-7 [RN]
MFCD03197417
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479551 [DBID]
ZINC02171042 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.1±0.1 g/cm3
    Boiling Point: 456.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.9±31.5 °C
    Index of Refraction: 1.609
    Molar Refractivity: 100.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 4.49
    ACD/LogD (pH 5.5): 4.51
    ACD/BCF (pH 5.5): 1586.91
    ACD/KOC (pH 5.5): 6800.68
    ACD/LogD (pH 7.4): 4.51
    ACD/BCF (pH 7.4): 1586.87
    ACD/KOC (pH 7.4): 6800.52
    Polar Surface Area: 65 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 46.7±3.0 dyne/cm
    Molar Volume: 290.8±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) =  5.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  4.058
       log Kow used: 5.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0075513 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.589E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -6.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8774
   Biowin2 (Non-Linear Model)     :   0.9664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1708  (months      )
   Biowin4 (Primary Survey Model) :   3.5078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2984
   Biowin6 (MITI Non-Linear Model):   0.0870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7154
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 11.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  0.243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.3669 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6316
      Log Koc:  3.800 

 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 = 3.196 (BCF = 1570)
       log Kow used: 5.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.736E+005  hours   (1.557E+004 days)
    Half-Life from Model Lake : 4.076E+006  hours   (1.698E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              79.52  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.83  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       0.0123          1.52         1000       
   Water     6.94            1.44e+003    1000       
   Soil      68.9            2.88e+003    1000       
   Sediment  24.1            1.3e+004     0          
     Persistence Time: 2.91e+003 hr

    Click to predict properties on the Chemicalize site


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