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ChemSpider 2D Image | 1-(2-Furylmethyl)-1-(3-isopropoxypropyl)-3-(2-methyl-1-oxo-1,2-dihydro-4-isoquinolinyl)urea | C22H27N3O4

1-(2-Furylmethyl)-1-(3-isopropoxypropyl)-3-(2-methyl-1-oxo-1,2-dihydro-4-isoquinolinyl)urea

  • Molecular FormulaC22H27N3O4
  • Average mass397.467 Da
  • Monoisotopic mass397.200165 Da
  • ChemSpider ID20362970

More details:

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

1-(2-Furylmethyl)-1-(3-isopropoxypropyl)-3-(2-methyl-1-oxo-1,2-dihydro-4-isochinolinyl)harnstoff [German] [ACD/IUPAC Name]
1-(2-Furylméthyl)-1-(3-isopropoxypropyl)-3-(2-méthyl-1-oxo-1,2-dihydro-4-isoquinoléinyl)urée [French] [ACD/IUPAC Name]
1-(2-Furylmethyl)-1-(3-isopropoxypropyl)-3-(2-methyl-1-oxo-1,2-dihydro-4-isoquinolinyl)urea [ACD/IUPAC Name]
Urea, N'-(1,2-dihydro-2-methyl-1-oxo-4-isoquinolinyl)-N-(2-furanylmethyl)-N-[3-(1-methylethoxy)propyl]- [ACD/Index Name]
3-(FURAN-2-YLMETHYL)-3-(3-ISOPROPOXYPROPYL)-1-(2-METHYL-1-OXOISOQUINOLIN-4-YL)UREA

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

Density: 1.2±0.1 g/cm3
Boiling Point: 618.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.7±31.5 °C
Index of Refraction: 1.600
Molar Refractivity: 110.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.22
ACD/KOC (pH 5.5): 744.80
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 71.86
ACD/KOC (pH 7.4): 741.11
Polar Surface Area: 75 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 323.1±5.0 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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  568.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-012  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  66.93
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.618 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -16.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4211
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2579  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4700  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2354
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0645
 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):  6.51E-008 Pa (4.88E-010 mm Hg)
  Log Koa (Koawin est  ): 18.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  46.1 
       Octanol/air (Koa) model:  4.49E+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 = 182.8859 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  1.083E+004
      Log Koc:  4.035 

 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 = 0.811 (BCF = 6.474)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.568E+014  hours   (3.987E+013 days)
    Half-Life from Model Lake : 1.044E+016  hours   (4.349E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       3.55e-008       1.27         1000       
   Water     23.8            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.0876          8.1e+003     0          
     Persistence Time: 1.4e+003 hr

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