ChemSpider 2D Image | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-thienylmethyl)thiourea | C16H20N2O2S2

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-thienylmethyl)thiourea

  • Molecular FormulaC16H20N2O2S2
  • Average mass336.472 Da
  • Monoisotopic mass336.096619 Da
  • ChemSpider ID841169

More details:

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

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-thienylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(2-thienylmethyl)thiourea [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-3-(2-thiénylméthyl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-thienylmethyl)- [ACD/Index Name]
{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(2-thienylmethyl)amino]methane-1-thione
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(thiophen-2-ylmethyl)thiourea
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-thiophen-2-ylmethyl-thiourea
708216-34-6 [RN]
MFCD05990782
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(2-thienylmethyl)thiourea

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

ZINC00610916 [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: 479.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.7±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 95.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.56
    ACD/BCF (pH 5.5): 51.97
    ACD/KOC (pH 5.5): 588.50
    ACD/LogD (pH 7.4): 2.56
    ACD/BCF (pH 7.4): 51.97
    ACD/KOC (pH 7.4): 588.50
    Polar Surface Area: 103 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 276.1±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.73E-009  (Modified Grain method)
    Subcooled liquid VP: 4.2E-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):  211.3
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31783 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.620E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -9.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1160
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2103  (months      )
   Biowin4 (Primary Survey Model) :   3.6534  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2164
   Biowin6 (MITI Non-Linear Model):   0.0620
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2106
 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):  5.6E-005 Pa (4.2E-007 mm Hg)
  Log Koa (Koawin est  ): 12.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0536 
       Octanol/air (Koa) model:  0.47 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.659 
       Mackay model           :  0.811 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 218.0799 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.589 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.735 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4906
      Log Koc:  3.691 

 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 = 1.605 (BCF = 40.28)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.592E+007  hours   (3.58E+006 days)
    Half-Life from Model Lake : 9.373E+008  hours   (3.905E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.000233        1.18         1000       
   Water     10.8            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.264           1.3e+004     0          
     Persistence Time: 2.66e+003 hr

    Click to predict properties on the Chemicalize site


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