ChemSpider 2D Image | (3R,4S,4aS,9bS)-3-[Acetyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan-1-carboxamide | C24H34N2O8

(3R,4S,4aS,9bS)-3-[Acetyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan-1-carboxamide

  • Molecular FormulaC24H34N2O8
  • Average mass478.535 Da
  • Monoisotopic mass478.231506 Da
  • ChemSpider ID5153638

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4S,4aS,9bS)-3-[Acetyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan-1-carboxamid [German] [ACD/IUPAC Name]
(3R,4S,4aS,9bS)-3-[Acetyl(3-ethoxypropyl)amino]-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-3,4,4a,9b-tetrahydrodibenzo[b,d]furan-1-carboxamide [ACD/IUPAC Name]
(3R,4S,4aS,9bS)-3-[Acétyl(3-éthoxypropyl)amino]-4-hydroxy-N-(2-hydroxyéthyl)-8-(hydroxyméthyl)-6-méthoxy-3,4,4a,9b-tétrahydrodibenzo[b,d]furane-1-carboxamide [French] [ACD/IUPAC Name]
1-Dibenzofurancarboxamide, 3-[acetyl(3-ethoxypropyl)amino]-3,4,4a,9b-tetrahydro-4-hydroxy-N-(2-hydroxyethyl)-8-(hydroxymethyl)-6-methoxy-, (3R,4S,4aS,9bS)- [ACD/Index Name]
SAH1_004714

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

Density: 1.3±0.1 g/cm3
Boiling Point: 756.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 115.6±3.0 kJ/mol
Flash Point: 411.1±32.9 °C
Index of Refraction: 1.604
Molar Refractivity: 123.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: -1.36
ACD/LogD (pH 5.5): -0.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.02
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.02
Polar Surface Area: 138 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 63.9±5.0 dyne/cm
Molar Volume: 358.4±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) =  -1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  711.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.53E-022  (Modified Grain method)
    Subcooled liquid VP: 1.23E-018 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):  818.3
       log Kow used: -1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1726e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.794E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.44  (KowWin est)
  Log Kaw used:  -21.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3873
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3134  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0325  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7093
   Biowin6 (MITI Non-Linear Model):   0.2119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1201
 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):  1.64E-016 Pa (1.23E-018 mm Hg)
  Log Koa (Koawin est  ): 20.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E+010 
       Octanol/air (Koa) model:  4.13E+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 = 228.8783 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  55.4
      Log Koc:  1.744 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.426E+020  hours   (1.011E+019 days)
    Half-Life from Model Lake : 2.646E+021  hours   (1.103E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00013         0.862        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 972 hr

Click to predict properties on the Chemicalize site


Advertisement