ChemSpider 2D Image | 1-(3-Hydroxypropyl)-3-(2-methoxyethyl)-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea | C18H23N3O5S

1-(3-Hydroxypropyl)-3-(2-methoxyethyl)-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea

  • Molecular FormulaC18H23N3O5S
  • Average mass393.457 Da
  • Monoisotopic mass393.135834 Da
  • ChemSpider ID2426928

More details:

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

1-(3-Hydroxypropyl)-3-(2-methoxyethyl)-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]chinolin-7-yl)methyl]thioharnstoff [German] [ACD/IUPAC Name]
1-(3-Hydroxypropyl)-3-(2-méthoxyéthyl)-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinoléin-7-yl)méthyl]thiourée [French] [ACD/IUPAC Name]
1-(3-Hydroxypropyl)-3-(2-methoxyethyl)-1-[(6-oxo-5,6-dihydro[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea [ACD/IUPAC Name]
Thiourea, N-[(5,6-dihydro-6-oxo-1,3-dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(3-hydroxypropyl)-N'-(2-methoxyethyl)- [ACD/Index Name]

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

ASN 03775926 [DBID]
ZINC04160444 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.619
Molar Refractivity: 102.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.65
ACD/KOC (pH 5.5): 120.18
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.65
ACD/KOC (pH 7.4): 120.15
Polar Surface Area: 124 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 60.5±3.0 dyne/cm
Molar Volume: 292.8±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) =  -1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-015  (Modified Grain method)
    Subcooled liquid VP: 4.46E-013 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):  3745
       log Kow used: -1.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6733.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.079E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.60  (KowWin est)
  Log Kaw used:  -21.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5760
   Biowin2 (Non-Linear Model)     :   0.3312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3035  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8766  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4904
   Biowin6 (MITI Non-Linear Model):   0.1328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8114
 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):  5.95E-011 Pa (4.46E-013 mm Hg)
  Log Koa (Koawin est  ): 19.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.04E+004 
       Octanol/air (Koa) model:  6.98E+006 
   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 = 224.7860 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   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    :  10
      Log Koc:  1.000 

 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: -1.60 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.384E+019  hours   (2.243E+018 days)
    Half-Life from Model Lake : 5.873E+020  hours   (2.447E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.03e-009       0.729        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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