ChemSpider 2D Image | 1-[2-(3,4-Diethoxyphenyl)ethyl]-3-[1-(4-methylphenyl)propyl]thiourea | C23H32N2O2S

1-[2-(3,4-Diethoxyphenyl)ethyl]-3-[1-(4-methylphenyl)propyl]thiourea

  • Molecular FormulaC23H32N2O2S
  • Average mass400.577 Da
  • Monoisotopic mass400.218445 Da
  • ChemSpider ID4410516

More details:

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

1-[2-(3,4-Diethoxyphenyl)ethyl]-3-[1-(4-methylphenyl)propyl]thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-[1-(4-methylphenyl)propyl]thiourea [ACD/IUPAC Name]
1-[2-(3,4-Diéthoxyphényl)éthyl]-3-[1-(4-méthylphényl)propyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[1-(4-methylphenyl)propyl]- [ACD/Index Name]
{[2-(3,4-diethoxyphenyl)ethyl]amino}{[(4-methylphenyl)propyl]amino}methane-1-thione
1-[2-(3,4-Diethoxy-phenyl)-ethyl]-3-(1-p-tolyl-propyl)-thiourea
828285-86-5 [RN]
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-[1-(4-methylphenyl)propyl]thiourea

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 526.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.4±32.9 °C
    Index of Refraction: 1.567
    Molar Refractivity: 120.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 5.68
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5225.67
    ACD/KOC (pH 5.5): 15960.13
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5225.75
    ACD/KOC (pH 7.4): 15960.35
    Polar Surface Area: 75 Å2
    Polarizability: 47.9±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 369.6±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.499
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053867 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.370E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -8.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.101
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1401
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9938  (months      )
   Biowin4 (Primary Survey Model) :   3.4924  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2699
   Biowin6 (MITI Non-Linear Model):   0.0798
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6390
 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):  4.09E-006 Pa (3.07E-008 mm Hg)
  Log Koa (Koawin est  ): 14.101
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.733 
       Octanol/air (Koa) model:  31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 226.1700 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.592E+005
      Log Koc:  5.202 

 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 = 3.621 (BCF = 4178)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+007  hours   (6.18E+005 days)
    Half-Life from Model Lake : 1.618E+008  hours   (6.742E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00614         1.13         1000       
   Water     4.03            1.44e+003    1000       
   Soil      53.6            2.88e+003    1000       
   Sediment  42.4            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


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