ChemSpider 2D Image | 3-(3-Ethoxypropyl)-1-[2-(4-morpholinyl)ethyl]-1-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea | C24H34N4O5S

3-(3-Ethoxypropyl)-1-[2-(4-morpholinyl)ethyl]-1-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

  • Molecular FormulaC24H34N4O5S
  • Average mass490.616 Da
  • Monoisotopic mass490.224976 Da
  • ChemSpider ID2427429

More details:

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

3-(3-Ethoxypropyl)-1-[2-(4-morpholinyl)ethyl]-1-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]chinolin-8-yl)methyl]thioharnstoff [German] [ACD/IUPAC Name]
3-(3-Éthoxypropyl)-1-[2-(4-morpholinyl)éthyl]-1-[(7-oxo-2,3,6,7-tétrahydro[1,4]dioxino[2,3-g]quinoléin-8-yl)méthyl]thiourée [French] [ACD/IUPAC Name]
3-(3-Ethoxypropyl)-1-[2-(4-morpholinyl)ethyl]-1-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea [ACD/IUPAC Name]
Thiourea, N'-(3-ethoxypropyl)-N-[2-(4-morpholinyl)ethyl]-N-[(2,3,6,7-tetrahydro-7-oxo-1,4-dioxino[2,3-g]quinolin-8-yl)methyl]- [ACD/Index Name]

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

ASN 03776579 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.585
Molar Refractivity: 132.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 1.79
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 3.19
ACD/KOC (pH 5.5): 49.13
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.65
ACD/KOC (pH 7.4): 256.43
Polar Surface Area: 117 Å2
Polarizability: 52.3±0.5 10-24cm3
Surface Tension: 51.8±3.0 dyne/cm
Molar Volume: 394.1±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  648.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-015  (Modified Grain method)
    Subcooled liquid VP: 3.87E-012 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):  204.4
       log Kow used: -0.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5427.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -21.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.011
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1816
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1049
   Biowin6 (MITI Non-Linear Model):   0.0066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8504
 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):  5.16E-010 Pa (3.87E-012 mm Hg)
  Log Koa (Koawin est  ): 21.011
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.81E+003 
       Octanol/air (Koa) model:  2.52E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 372.1900 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.691 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.89
      Log Koc:  1.517 

 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.678E+020  hours   (1.532E+019 days)
    Half-Life from Model Lake : 4.012E+021  hours   (1.672E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.48e-011       0.514        1000       
   Water     53.8            4.32e+003    1000       
   Soil      46.1            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

Click to predict properties on the Chemicalize site


Advertisement