ChemSpider 2D Image | 3-[3-(Diethylamino)propyl]-1-(2-furylmethyl)-1-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea | C25H32N4O4S

3-[3-(Diethylamino)propyl]-1-(2-furylmethyl)-1-[(7-oxo-2,3,6,7-tetrahydro[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea

  • Molecular FormulaC25H32N4O4S
  • Average mass484.611 Da
  • Monoisotopic mass484.214417 Da
  • ChemSpider ID2427353

More details:






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

3-[3-(Diethylamino)propyl]-1-(2-furylmethyl)-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-(Diéthylamino)propyl]-1-(2-furylméthyl)-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-(Diethylamino)propyl]-1-(2-furylmethyl)-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-(diethylamino)propyl]-N-(2-furanylmethyl)-N-[(2,3,6,7-tetrahydro-7-oxo-1,4-dioxino[2,3-g]quinolin-8-yl)methyl]- [ACD/Index Name]
3-(3-Diethylamino-propyl)-1-furan-2-ylmethyl-1-(7-oxo-2,3,6,7-tetrahydro-[1,4]dioxino[2,3-g]quinolin-8-ylmethyl)-thiourea

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

ASN 03776413 [DBID]
MLS000547826 [DBID]
SMR000170920 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.601
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 0.06
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.90
Polar Surface Area: 111 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 390.4±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-014  (Modified Grain method)
    Subcooled liquid VP: 6.45E-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):  56.82
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.031 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 :   3.55E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.158E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -18.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5159
   Biowin2 (Non-Linear Model)     :   0.1291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6960  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3373  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0391
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2550
 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):  8.6E-010 Pa (6.45E-012 mm Hg)
  Log Koa (Koawin est  ): 20.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E+003 
       Octanol/air (Koa) model:  4.25E+007 
   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 = 397.9274 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.353 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
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.022E+004
      Log Koc:  4.009 

 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 = 0.375 (BCF = 2.372)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.634E+017  hours   (1.514E+016 days)
    Half-Life from Model Lake : 3.965E+018  hours   (1.652E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  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       6.77e-009       0.489        1000       
   Water     39.8            4.32e+003    1000       
   Soil      60.1            8.64e+003    1000       
   Sediment  0.0987          3.89e+004    0          
     Persistence Time: 1.96e+003 hr




                    

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