ChemSpider 2D Image | (1R,2Z,6S,11aS,13S,14aR)-1-Hydroxy-6-methyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-13-yl N,N-dimethylglycinate | C20H31NO5

(1R,2Z,6S,11aS,13S,14aR)-1-Hydroxy-6-methyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-13-yl N,N-dimethylglycinate

  • Molecular FormulaC20H31NO5
  • Average mass365.464 Da
  • Monoisotopic mass365.220215 Da
  • ChemSpider ID4946309
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1R,2Z,6S,11aS,13S,14aR)-1-Hydroxy-6-methyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-13-yl N,N-dimethylglycinate [ACD/IUPAC Name]
(1R,2Z,6S,11aS,13S,14aR)-1-Hydroxy-6-methyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-decahydro-4H-cyclopenta[f]oxacyclotridecin-13-yl-N,N-dimethylglycinat [German] [ACD/IUPAC Name]
Glycine, N,N-dimethyl-, (1R,2Z,6S,11aS,13S,14aR)-1,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-4H-cyclopent[f]oxacyclotridecin-13-yl ester [ACD/Index Name]
N,N-Diméthylglycinate de (1R,2Z,6S,11aS,13S,14aR)-1-hydroxy-6-méthyl-4-oxo-1,6,7,8,9,11a,12,13,14,14a-décahydro-4H-cyclopenta[f]oxacyclotridécin-13-yle [French] [ACD/IUPAC Name]
(1R,6S,11AS,13S,14AR)-1-HYDROXY-6-METHYL-4-OXO-1H,6H,7H,8H,9H,11AH,12H,13H,14H,14AH-CYCLOPENTA[F]OXACYCLOTRIDECAN-13-YL 2-(DIMETHYLAMINO)ACETATE
174305-65-8 [RN]
Breflate
Glycine, N,N-dimethyl-, (1R,2E,6S,10E,11aS,13S,14aR)-4,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-1H-cyclopent(f)oxacyclotridecin-13-yl ester
Glycine, N,N-dimethyl-, 1,6,7,8,9,11a,12,13,14,14a-decahydro-1-hydroxy-6-methyl-4-oxo-4H-cyclopent(f)oxacyclotridecin-13-yl ester, (1R-(1R*,2E,6S*,10E,11aS*,13S*,14aR*))-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 529.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 273.7±30.1 °C
Index of Refraction: 1.535
Molar Refractivity: 99.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.80
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 19.75
ACD/KOC (pH 7.4): 261.76
Polar Surface Area: 76 Å2
Polarizability: 39.4±0.5 10-24cm3
Surface Tension: 45.9±5.0 dyne/cm
Molar Volume: 319.4±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-012  (Modified Grain method)
    Subcooled liquid VP: 4.33E-010 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):  9100
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1875.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.708E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -10.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8754
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6198  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6249
   Biowin6 (MITI Non-Linear Model):   0.1381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6719
 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):  5.77E-008 Pa (4.33E-010 mm Hg)
  Log Koa (Koawin est  ): 11.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52 
       Octanol/air (Koa) model:  0.0923 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.3572 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.137501 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.301 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    :  476.9
      Log Koc:  2.678 

 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: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.322E+009  hours   (9.676E+007 days)
    Half-Life from Model Lake : 2.533E+010  hours   (1.056E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0124          0.71         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 900 hr




                    

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