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Search term: MF = 'C_{26}H_{40}N_{4}O_{3}'
ChemSpider 2D Image | N-[2-(Diethylamino)ethyl]-4-{[2-(diethylamino)ethyl]amino}-4-hydroxy-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]furan-3-carboxamide | C26H40N4O3

N-[2-(Diethylamino)ethyl]-4-{[2-(diethylamino)ethyl]amino}-4-hydroxy-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]furan-3-carboxamide

  • Molecular FormulaC26H40N4O3
  • Average mass456.621 Da
  • Monoisotopic mass456.310028 Da
  • ChemSpider ID2328475

More details:

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

4H-Benzo[4,5]cyclohepta[1,2-b]furan-3-carboxamide, N-[2-(diethylamino)ethyl]-4-[[2-(diethylamino)ethyl]amino]-9,10-dihydro-4-hydroxy- [ACD/Index Name]
N-[2-(Diethylamino)ethyl]-4-{[2-(diethylamino)ethyl]amino}-4-hydroxy-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]furan-3-carboxamid [German] [ACD/IUPAC Name]
N-[2-(Diethylamino)ethyl]-4-{[2-(diethylamino)ethyl]amino}-4-hydroxy-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]furan-3-carboxamide [ACD/IUPAC Name]
N-[2-(Diéthylamino)éthyl]-4-{[2-(diéthylamino)éthyl]amino}-4-hydroxy-9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]furane-3-carboxamide [French] [ACD/IUPAC Name]
4H-BENZO(4,5)CYCLOHEPTA(1,2-B)FURAN-3-CARBOXAMIDE, N-(2-(DIETHYLAMINO) ETHYL)-4-((2-(DIETHYLAMINO)ETHYL)AMINO)-9,10-DIHYDRO-4-HYDROXY-
4H-Benzo(4,5)cyclohepta(1,2-b)furan-3-carboxamide, N-(2-(diethylamino)ethyl)-4-((2-(diethylamino)ethyl)amino)-9,10-dihydro-4-hydroxy-
83494-70-6 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 580.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.3±3.0 kJ/mol
Flash Point: 304.7±30.1 °C
Index of Refraction: 1.586
Molar Refractivity: 132.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): -1.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 395.2±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-016  (Modified Grain method)
    Subcooled liquid VP: 8.99E-014 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):  0.1617
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9770.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.15E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.397E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -20.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4090
   Biowin2 (Non-Linear Model)     :   0.0091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5711  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2618
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8695
 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):  1.2E-011 Pa (8.99E-014 mm Hg)
  Log Koa (Koawin est  ): 23.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E+005 
       Octanol/air (Koa) model:  2.28E+011 
   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 = 305.8765 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.177 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.912E+005
      Log Koc:  5.282 

 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 = 1.836 (BCF = 68.55)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  5.15E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.429E+019  hours   (1.012E+018 days)
    Half-Life from Model Lake :  2.65E+020  hours   (1.104E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       1.74e-009       0.839        1000       
   Water     5.42            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.329           3.89e+004    0          
     Persistence Time: 7.21e+003 hr

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