ChemSpider 2D Image | 1-[2-(2-Methylphenoxy)ethyl]-3-phenylthiourea | C16H18N2OS

1-[2-(2-Methylphenoxy)ethyl]-3-phenylthiourea

  • Molecular FormulaC16H18N2OS
  • Average mass286.392 Da
  • Monoisotopic mass286.113983 Da
  • ChemSpider ID1415845

More details:

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

1-[2-(2-Methylphenoxy)ethyl]-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-[2-(2-Methylphenoxy)ethyl]-3-phenylthiourea [ACD/IUPAC Name]
1-[2-(2-Méthylphénoxy)éthyl]-3-phénylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(2-methylphenoxy)ethyl]-N'-phenyl- [ACD/Index Name]
{[2-(2-methylphenoxy)ethyl]amino}(phenylamino)methane-1-thione
3-[2-(2-METHYLPHENOXY)ETHYL]-1-PHENYLTHIOUREA
634172-36-4 [RN]
AC1LY0IN
AGN-PC-0K9BDJ
CHEMBL1478806
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-080/42479867 [DBID]
MLS000546044 [DBID]
SMR000161170 [DBID]
ZINC02171901 [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: 424.1±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 210.3±29.3 °C
    Index of Refraction: 1.644
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.43
    ACD/BCF (pH 5.5): 238.65
    ACD/KOC (pH 5.5): 1752.32
    ACD/LogD (pH 7.4): 3.43
    ACD/BCF (pH 7.4): 238.65
    ACD/KOC (pH 7.4): 1752.28
    Polar Surface Area: 65 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 240.4±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-007  (Modified Grain method)
    Subcooled liquid VP: 4.29E-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):  104.3
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.262E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1360
   Biowin2 (Non-Linear Model)     :   0.9981
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4011  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3962
   Biowin6 (MITI Non-Linear Model):   0.2165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5143
 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):  0.000572 Pa (4.29E-006 mm Hg)
  Log Koa (Koawin est  ): 11.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  0.0249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.159 
       Mackay model           :  0.296 
       Octanol/air (Koa) model:  0.666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.5643 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1463
      Log Koc:  3.165 

 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 = 2.147 (BCF = 140.3)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.189E+005  hours   (3.412E+004 days)
    Half-Life from Model Lake : 8.933E+006  hours   (3.722E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.00935         1.51         1000       
   Water     12.2            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  1.42            8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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