ChemSpider 2D Image | 1-(2,5-Dimethoxyphenyl)-3-[3-(4-morpholinyl)propyl]thiourea | C16H25N3O3S

1-(2,5-Dimethoxyphenyl)-3-[3-(4-morpholinyl)propyl]thiourea

  • Molecular FormulaC16H25N3O3S
  • Average mass339.453 Da
  • Monoisotopic mass339.161652 Da
  • ChemSpider ID1832478

More details:

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

1-(2,5-Dimethoxyphenyl)-3-[3-(4-morpholinyl)propyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(2,5-Dimethoxyphenyl)-3-[3-(4-morpholinyl)propyl]thiourea [ACD/IUPAC Name]
1-(2,5-Diméthoxyphényl)-3-[3-(4-morpholinyl)propyl]thiourée [French] [ACD/IUPAC Name]
Thiourea, N-(2,5-dimethoxyphenyl)-N'-[3-(4-morpholinyl)propyl]- [ACD/Index Name]
[(2,5-dimethoxyphenyl)amino][(3-morpholin-4-ylpropyl)amino]methane-1-thione
1-(2,5-dimethoxyphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
1-(2,5-Dimethoxy-phenyl)-3-(3-morpholin-4-yl-propyl)-thiourea
1-(2,5-dimethoxyphenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
326013-78-9 [RN]
methanethiol, [(2,5-dimethoxyphenyl)imino][[3-(4-morpholinyl)propyl]amino]-, (Z)-
More...

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

MLS000677006 [DBID]
SMR000270826 [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: 478.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.3±3.0 kJ/mol
    Flash Point: 243.2±31.5 °C
    Index of Refraction: 1.586
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): -0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.98
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 5.87
    ACD/KOC (pH 7.4): 109.32
    Polar Surface Area: 87 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 51.2±3.0 dyne/cm
    Molar Volume: 284.8±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-008  (Modified Grain method)
    Subcooled liquid VP: 6.13E-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):  4833
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.137E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -12.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5073
   Biowin2 (Non-Linear Model)     :   0.4314
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0151  (months      )
   Biowin4 (Primary Survey Model) :   3.4199  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3886
   Biowin6 (MITI Non-Linear Model):   0.1135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5554
 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):  8.17E-005 Pa (6.13E-007 mm Hg)
  Log Koa (Koawin est  ): 14.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0367 
       Octanol/air (Koa) model:  35.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.57 
       Mackay model           :  0.746 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 428.2593 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.982 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.658 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.43
      Log Koc:  1.667 

 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 = 0.363 (BCF = 2.308)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.69E+011  hours   (1.121E+010 days)
    Half-Life from Model Lake : 2.935E+012  hours   (1.223E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.08e-007       0.6          1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.0897          1.3e+004     0          
     Persistence Time: 1.43e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement