Found 1 result

Search term: KAPKCVKSPRLFTF (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1-(2-Methoxyethyl)-3-phenylthiourea | C10H14N2OS

1-(2-Methoxyethyl)-3-phenylthiourea

  • Molecular FormulaC10H14N2OS
  • Average mass210.296 Da
  • Monoisotopic mass210.082687 Da
  • ChemSpider ID1599460

More details:

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

1-(2-Methoxyethyl)-3-phenylthioharnstoff [German] [ACD/IUPAC Name]
1-(2-Methoxyethyl)-3-phenylthiourea [ACD/IUPAC Name]
1-(2-Méthoxyéthyl)-3-phénylthiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2-methoxyethyl)-N'-phenyl- [ACD/Index Name]
[(2-methoxyethyl)amino](phenylamino)methane-1-thione
[363572-88-7] [RN]
3-(2-Methoxyethyl)-1-phenylthiourea
363572-88-7 [RN]
MFCD01009645 [MDL number]
N-(2-methoxyethyl)-N'-phenylthiourea

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

ZINC02688756 [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: 305.1±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.5±3.0 kJ/mol
    Flash Point: 138.3±28.4 °C
    Index of Refraction: 1.616
    Molar Refractivity: 62.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 6.25
    ACD/KOC (pH 5.5): 129.26
    ACD/LogD (pH 7.4): 1.35
    ACD/BCF (pH 7.4): 6.25
    ACD/KOC (pH 7.4): 129.26
    Polar Surface Area: 65 Å2
    Polarizability: 24.7±0.5 10-24cm3
    Surface Tension: 52.1±3.0 dyne/cm
    Molar Volume: 178.6±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) =  1.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.14E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000471 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):  4.165e+004
       log Kow used: 1.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.14  (KowWin est)
  Log Kaw used:  -6.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6383
   Biowin2 (Non-Linear Model)     :   0.7472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6936  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3549
   Biowin6 (MITI Non-Linear Model):   0.2163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2756
 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):  0.0628 Pa (0.000471 mm Hg)
  Log Koa (Koawin est  ): 8.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-005 
       Octanol/air (Koa) model:  2.79E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00172 
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.00223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8971 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00276 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.180 (BCF = 1.514)
       log Kow used: 1.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.859E+005  hours   (1.191E+004 days)
    Half-Life from Model Lake : 3.119E+006  hours   (1.299E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0293          1.78         1000       
   Water     40.6            900          1000       
   Soil      59.3            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 940 hr

    Click to predict properties on the Chemicalize site


    Advertisement