ChemSpider 2D Image | 1-[3-(4-Morpholinyl)propyl]-3-(3,4,5-trimethoxyphenyl)thiourea | C17H27N3O4S

1-[3-(4-Morpholinyl)propyl]-3-(3,4,5-trimethoxyphenyl)thiourea

  • Molecular FormulaC17H27N3O4S
  • Average mass369.479 Da
  • Monoisotopic mass369.172241 Da
  • ChemSpider ID2262869

More details:

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

1-[3-(4-Morpholinyl)propyl]-3-(3,4,5-trimethoxyphenyl)thioharnstoff [German] [ACD/IUPAC Name]
1-[3-(4-Morpholinyl)propyl]-3-(3,4,5-trimethoxyphenyl)thiourea [ACD/IUPAC Name]
1-[3-(4-Morpholinyl)propyl]-3-(3,4,5-triméthoxyphényl)thiourée [French] [ACD/IUPAC Name]
Thiourea, N-[3-(4-morpholinyl)propyl]-N'-(3,4,5-trimethoxyphenyl)- [ACD/Index Name]
1-(3-Morpholin-4-yl-propyl)-3-(3,4,5-trimethoxy-phenyl)-thiourea
1-[3-(morpholin-4-yl)propyl]-3-(3,4,5-trimethoxyphenyl)thiourea
N-(3-morpholin-4-ylpropyl)-N'-(3,4,5-trimethoxyphenyl)thiourea
N-[3-(4-morpholinyl)propyl]-N'-(3,4,5-trimethoxyphenyl)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: 485.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.1±3.0 kJ/mol
Flash Point: 247.6±31.5 °C
Index of Refraction: 1.577
Molar Refractivity: 102.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.03
ACD/LogD (pH 5.5): -0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.54
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.12
ACD/KOC (pH 7.4): 69.60
Polar Surface Area: 96 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 308.8±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) =  0.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  1.144e+004
       log Kow used: 0.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.987E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.73  (KowWin est)
  Log Kaw used:  -14.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6249
   Biowin2 (Non-Linear Model)     :   0.8243
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8906  (months      )
   Biowin4 (Primary Survey Model) :   3.4537  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4867
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3615
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 14.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  136 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 429.0889 E-12 cm3/molecule-sec
      Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.948 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  148.3
      Log Koc:  2.171 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.749E+012  hours   (1.979E+011 days)
    Half-Life from Model Lake :  5.18E+013  hours   (2.158E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.19e-008       0.598        1000       
   Water     45.9            1.44e+003    1000       
   Soil      54              2.88e+003    1000       
   Sediment  0.094           1.3e+004     0          
     Persistence Time: 1.24e+003 hr

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