ChemSpider 2D Image | 1-{6-[2-(Dipropylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl}-3-methylurea | C20H31N3O5

1-{6-[2-(Dipropylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl}-3-methylurea

  • Molecular FormulaC20H31N3O5
  • Average mass393.477 Da
  • Monoisotopic mass393.226379 Da
  • ChemSpider ID2320067

More details:

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

1-{6-[2-(Dipropylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl}-3-methylharnstoff [German] [ACD/IUPAC Name]
1-{6-[2-(Dipropylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl}-3-methylurea [ACD/IUPAC Name]
1-{6-[2-(Dipropylamino)éthoxy]-4,7-diméthoxy-1-benzofuran-5-yl}-3-méthylurée [French] [ACD/IUPAC Name]
Urea, N-[6-[2-(dipropylamino)ethoxy]-4,7-dimethoxy-5-benzofuranyl]-N'-methyl- [ACD/Index Name]
1-[6-(2-Dipropylamino-ethoxy)-4,7-dimethoxy-benzofuran-5-yl]-3-methyl-urea
1-[6-[2-(dipropylamino)ethoxy]-4,7-dimethoxy-1-benzofuran-5-yl]-3-methylurea
75902-75-9 [RN]
N-(4,7-Dimethoxy-6-(2-(dipropylamino)ethoxy)-5-benzofuranyl)-N'-methylurea
Urea, 1-(4,7-dimethoxy-6-(2-(dipropylamino)ethoxy)-5-benzofuranyl)-3-methyl-

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

BRN 5155313 [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: 503.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.2±30.1 °C
Index of Refraction: 1.557
Molar Refractivity: 110.4±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.78
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 8.09
ACD/KOC (pH 7.4): 75.14
Polar Surface Area: 85 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 343.0±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-011  (Modified Grain method)
    Subcooled liquid VP: 8.46E-009 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):  7.484
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.8827 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.82E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.566E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7507
   Biowin2 (Non-Linear Model)     :   0.8747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9005  (months      )
   Biowin4 (Primary Survey Model) :   3.2234  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3574
   Biowin6 (MITI Non-Linear Model):   0.0578
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1375
 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):  1.13E-006 Pa (8.46E-009 mm Hg)
  Log Koa (Koawin est  ): 18.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.66 
       Octanol/air (Koa) model:  4.25E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 330.6266 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.292 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.417E+005
      Log Koc:  5.151 

 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 = 1.691 (BCF = 49.13)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.381E+013  hours   (2.659E+012 days)
    Half-Life from Model Lake : 6.961E+014  hours   (2.901E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       1.41e-008       0.776        1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.334           1.3e+004     0          
     Persistence Time: 2.72e+003 hr

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