ChemSpider 2D Image | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea | C19H25N3O2S2

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

  • Molecular FormulaC19H25N3O2S2
  • Average mass391.551 Da
  • Monoisotopic mass391.138824 Da
  • ChemSpider ID2228365

More details:

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

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thioharnstoff [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-3-(6-méthyl-4,5,6,7-tétrahydro-1,3-benzothiazol-2-yl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4,5,6,7-tetrahydro-6-methyl-2-benzothiazolyl)- [ACD/Index Name]
{[2-(3,4-dimethoxyphenyl)ethyl]amino}[(6-methyl(4,5,6,7-tetrahydrobenzothiazol-2-yl))amino]methane-1-thione
1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-3-(6-methyl-4,5,6,7-tetrahydro-benzothiazol-2-yl)-thiourea
MFCD04136990
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)thiourea

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

Density: 1.2±0.1 g/cm3
Boiling Point: 538.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.4±32.9 °C
Index of Refraction: 1.631
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2507.33
ACD/KOC (pH 5.5): 9408.68
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2531.38
ACD/KOC (pH 7.4): 9498.93
Polar Surface Area: 116 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 313.9±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-010  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.4099
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.021099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.325E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -10.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0898
   Biowin2 (Non-Linear Model)     :   0.9946
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0886  (months      )
   Biowin4 (Primary Survey Model) :   3.5740  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1556
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3172
 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):  2.63E-006 Pa (1.97E-008 mm Hg)
  Log Koa (Koawin est  ): 14.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14 
       Octanol/air (Koa) model:  242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 260.2261 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.594 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.902E+004
      Log Koc:  4.463 

 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 = 2.839 (BCF = 691)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.17E+009  hours   (4.876E+007 days)
    Half-Life from Model Lake : 1.277E+010  hours   (5.319E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       0.000274        0.78         1000       
   Water     7.5             1.44e+003    1000       
   Soil      83.2            2.88e+003    1000       
   Sediment  9.32            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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