ChemSpider 2D Image | 3-Butyl-1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]thiourea | C21H32N4O2S

3-Butyl-1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]thiourea

  • Molecular FormulaC21H32N4O2S
  • Average mass404.569 Da
  • Monoisotopic mass404.224609 Da
  • ChemSpider ID2436997

More details:

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

3-Butyl-1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1,2-dihydro-3-chinolinyl)methyl]thioharnstoff [German] [ACD/IUPAC Name]
3-Butyl-1-[3-(diméthylamino)propyl]-1-[(7-méthoxy-2-oxo-1,2-dihydro-3-quinoléinyl)méthyl]thiourée [French] [ACD/IUPAC Name]
3-Butyl-1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1,2-dihydro-3-quinolinyl)methyl]thiourea [ACD/IUPAC Name]
Thiourea, N'-butyl-N-[(1,2-dihydro-7-methoxy-2-oxo-3-quinolinyl)methyl]-N-[3-(dimethylamino)propyl]- [ACD/Index Name]
3-BUTYL-1-[3-(DIMETHYLAMINO)PROPYL]-1-[(7-METHOXY-2-OXO-1H-QUINOLIN-3-YL)METHYL]THIOUREA

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

ASN 04365899 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 117.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.98
Polar Surface Area: 89 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 358.5±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-012  (Modified Grain method)
    Subcooled liquid VP: 5.23E-010 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):  16.94
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2472 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 :   2.85E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.976E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -15.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.544
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0103
   Biowin2 (Non-Linear Model)     :   0.9892
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1821  (months      )
   Biowin4 (Primary Survey Model) :   3.7331  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2506
   Biowin6 (MITI Non-Linear Model):   0.0315
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0104
 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):  6.97E-008 Pa (5.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.544
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43 
       Octanol/air (Koa) model:  8.59E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 473.6547 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.259 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    :  4926
      Log Koc:  3.692 

 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 = 1.310 (BCF = 20.4)
       log Kow used: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.132E+014  hours   (1.722E+013 days)
    Half-Life from Model Lake : 4.508E+015  hours   (1.878E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       4.38e-008       0.427        1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr

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