ChemSpider 2D Image | 3-[3-(Diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-(2-furylmethyl)thiourea | C25H34N4O2S

3-[3-(Diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-(2-furylmethyl)thiourea

  • Molecular FormulaC25H34N4O2S
  • Average mass454.628 Da
  • Monoisotopic mass454.240234 Da
  • ChemSpider ID2423127

More details:

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

3-[3-(Diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1,2-dihydro-3-chinolinyl)methyl]-1-(2-furylmethyl)thioharnstoff [German] [ACD/IUPAC Name]
3-[3-(Diéthylamino)propyl]-1-[(6,7-diméthyl-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]-1-(2-furylméthyl)thiourée [French] [ACD/IUPAC Name]
3-[3-(Diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-1-(2-furylmethyl)thiourea [ACD/IUPAC Name]
Thiourea, N'-[3-(diethylamino)propyl]-N-[(1,2-dihydro-6,7-dimethyl-2-oxo-3-quinolinyl)methyl]-N-(2-furanylmethyl)- [ACD/Index Name]

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

ASN 03365205 [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: 1.588
Molar Refractivity: 132.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 0.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.05
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 8.87
Polar Surface Area: 93 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 49.2±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  619.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  268.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.94E-014  (Modified Grain method)
    Subcooled liquid VP: 2.32E-011 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):  0.3537
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.095352 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 :   3.56E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.355E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -15.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8555
   Biowin2 (Non-Linear Model)     :   0.7041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6816  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1776  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1002
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6793
 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):  3.09E-009 Pa (2.32E-011 mm Hg)
  Log Koa (Koawin est  ): 20.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  970 
       Octanol/air (Koa) model:  2.74E+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 = 483.5475 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.926 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    :  2.405E+005
      Log Koc:  5.381 

 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 = 2.542 (BCF = 348)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.507E+014  hours   (1.461E+013 days)
    Half-Life from Model Lake : 3.825E+015  hours   (1.594E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       4.19e-007       0.42         1000       
   Water     3.85            4.32e+003    1000       
   Soil      93.3            8.64e+003    1000       
   Sediment  2.85            3.89e+004    0          
     Persistence Time: 8.29e+003 hr

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