ChemSpider 2D Image | {(2R,6S)-4-[(R)-Hydroxy(4-nitrophenyl)methyl]-6-isopropoxy-3-oxo-3,6-dihydro-2H-pyran-2-yl}methyl acetate | C18H21NO8

{(2R,6S)-4-[(R)-Hydroxy(4-nitrophenyl)methyl]-6-isopropoxy-3-oxo-3,6-dihydro-2H-pyran-2-yl}methyl acetate

  • Molecular FormulaC18H21NO8
  • Average mass379.361 Da
  • Monoisotopic mass379.126709 Da
  • ChemSpider ID10193676
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

[(2R,6S)-4-[(R)-hydroxy(4-nitrophenyl)methyl]-3-oxo-6-(propan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
{(2R,6S)-4-[(R)-Hydroxy(4-nitrophenyl)methyl]-6-isopropoxy-3-oxo-3,6-dihydro-2H-pyran-2-yl}methyl acetate [ACD/IUPAC Name]
{(2R,6S)-4-[(R)-Hydroxy(4-nitrophenyl)methyl]-6-isopropoxy-3-oxo-3,6-dihydro-2H-pyran-2-yl}methyl-acetat [German] [ACD/IUPAC Name]
2H-Pyran-3(6H)-one, 2-[(acetyloxy)methyl]-4-[(R)-hydroxy(4-nitrophenyl)methyl]-6-(1-methylethoxy)-, (2R,6S)- [ACD/Index Name]
Acétate de {(2R,6S)-4-[(R)-hydroxy(4-nitrophényl)méthyl]-6-isopropoxy-3-oxo-3,6-dihydro-2H-pyran-2-yl}méthyle [French] [ACD/IUPAC Name]
((2R,6S)-4-((R)-hydroxy(4-nitrophenyl)methyl)-6-isopropoxy-3-oxo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL374837/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 564.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 295.1±30.1 °C
Index of Refraction: 1.567
Molar Refractivity: 92.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.04
ACD/KOC (pH 5.5): 286.77
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.03
ACD/KOC (pH 7.4): 286.76
Polar Surface Area: 128 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 55.4±5.0 dyne/cm
Molar Volume: 284.5±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-012  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  31.63
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2195.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.450E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -15.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0931
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4516  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0757
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7016
 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):  3.49E-008 Pa (2.62E-010 mm Hg)
  Log Koa (Koawin est  ): 17.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  85.9 
       Octanol/air (Koa) model:  9.35E+004 
   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 = 121.7743 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.054 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    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.632E-001  L/mol-sec
  Kb Half-Life at pH 8:      30.478  days   
  Kb Half-Life at pH 7:     304.777  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.204 (BCF = 1.598)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.697E+014  hours   (7.071E+012 days)
    Half-Life from Model Lake : 1.851E+015  hours   (7.714E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.26  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       3e-007          1.35         1000       
   Water     22.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 1.43e+003 hr




                    

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