ChemSpider 2D Image | (1S,2S,10R,11S,12S)-2,11,12-Trimethyl-5-phenyl-9,13,14-trioxa-7-azatetracyclo[9.2.1.0~2,10~.0~3,8~]tetradeca-3(8),5-dien-4-one | C19H19NO4

(1S,2S,10R,11S,12S)-2,11,12-Trimethyl-5-phenyl-9,13,14-trioxa-7-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),5-dien-4-one

  • Molecular FormulaC19H19NO4
  • Average mass325.358 Da
  • Monoisotopic mass325.131409 Da
  • ChemSpider ID17255789

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2S,10R,11S,12S)-2,11,12-Trimethyl-5-phenyl-9,13,14-trioxa-7-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),5-dien-4-on [German] [ACD/IUPAC Name]
(1S,2S,10R,11S,12S)-2,11,12-Trimethyl-5-phenyl-9,13,14-trioxa-7-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),5-dien-4-one [ACD/IUPAC Name]
(1S,2S,10R,11S,12S)-2,11,12-Triméthyl-5-phényl-9,13,14-trioxa-7-azatétracyclo[9.2.1.02,10.03,8]tétradéca-3(8),5-dién-4-one [French] [ACD/IUPAC Name]
5,8-Epoxy-5H-pyrano[3',4':4,5]furo[2,3-b]pyridin-4(1H)-one, 4b,7,8,8a-tetrahydro-4b,7,8-trimethyl-3-phenyl-, (4bS,5S,7S,8S,8aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 483.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±28.7 °C
Index of Refraction: 1.645
Molar Refractivity: 86.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.68
ACD/KOC (pH 5.5): 874.41
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.46
ACD/KOC (pH 7.4): 881.92
Polar Surface Area: 57 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 239.7±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) =  -0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-008  (Modified Grain method)
    Subcooled liquid VP: 9.16E-007 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):  2.954e+005
       log Kow used: -0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5059.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.899E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.61  (KowWin est)
  Log Kaw used:  -12.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5285
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0539  (months      )
   Biowin4 (Primary Survey Model) :   3.0682  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1207
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2716
 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):  0.000122 Pa (9.16E-007 mm Hg)
  Log Koa (Koawin est  ): 11.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  0.109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.47 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.897 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.1375 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.600000 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.183 Hrs
   Fraction sorbed to airborne particulates (phi): 0.566 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.79
      Log Koc:  1.274 

 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: -0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.823E+010  hours   (3.26E+009 days)
    Half-Life from Model Lake : 8.534E+011  hours   (3.556E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       3.45e-007       0.948        1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

Click to predict properties on the Chemicalize site


Advertisement