ChemSpider 2D Image | (1R,2S,3S,6R,7R,11R,14R,16S)-7-Isopropyl-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.0~2,14~.0~3,11~.0~6,10~]nonadec-9-en-8-one | C22H33NO2

(1R,2S,3S,6R,7R,11R,14R,16S)-7-Isopropyl-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-9-en-8-one

  • Molecular FormulaC22H33NO2
  • Average mass343.503 Da
  • Monoisotopic mass343.251129 Da
  • ChemSpider ID145030
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(1R,2S,3S,6R,7R,11R,14R,16S)-7-Isopropyl-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-9-en-8-on [German] [ACD/IUPAC Name]
(1R,2S,3S,6R,7R,11R,14R,16S)-7-Isopropyl-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadec-9-en-8-one [ACD/IUPAC Name]
(1R,2S,3S,6R,7R,11R,14R,16S)-7-Isopropyl-2,6-diméthyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadéc-9-én-8-one [French] [ACD/IUPAC Name]
2,5-Epoxycyclopenta[5,6]naphth[1,2-d]azepin-9(1H)-one, 2,3,4,5,5a,5b,6,7,7a,8,10b,11,12,12a-tetradecahydro-5a,7a-dimethyl-8-(1-methylethyl)-, (2S,5R,5aS,5bS,7aR,8R,10bR,12aR)- [ACD/Index Name]
2,5-EPOXYCYCLOPENTA[5,6]NAPHTH[1,2-D]AZEPIN-9(1H)-ONE,2,3,4,5,5A,5B,6,7,7A,8,10B,11,12,12A-TETRADECAHYDRO-5A,7A-DIMETHYL-8-(1-METHYLETHYL)-,(2S,5R,5AS,5BS,7AR,8R,10BR,12AR)-
3-Aza-A-homopregn-14-en-16-one, 1,4-epoxy-20-methyl-, (1-α,4-α,5-β)-
3-Aza-A-homopregn-14-en-16-one, 1,4-epoxy-20-methyl-, (1-α,4-α,5-β)- (9CI)
6400-81-3 [RN]
7296-20-0 [RN]
Neocuproine Hydrochloride
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 470.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.6±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 98.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.77
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 60.91
Polar Surface Area: 38 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 304.9±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-008  (Modified Grain method)
    Subcooled liquid VP: 2.59E-006 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):  13.18
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.75E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.438E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -7.814  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0294
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0091  (months      )
   Biowin4 (Primary Survey Model) :   3.0566  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1281
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3453
 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):  0.000345 Pa (2.59E-006 mm Hg)
  Log Koa (Koawin est  ): 12.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00869 
       Octanol/air (Koa) model:  0.366 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.239 
       Mackay model           :  0.41 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.0067 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.324 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.464E+004
      Log Koc:  4.165 

 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 = 2.654 (BCF = 450.3)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.75E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.894E+006  hours   (1.206E+005 days)
    Half-Life from Model Lake : 3.157E+007  hours   (1.315E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.0022          1.13         1000       
   Water     8.28            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  5.89            1.3e+004     0          
     Persistence Time: 2.88e+003 hr




                    

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