ChemSpider 2D Image | (3S,6R)-6-Hydroxy-6-[(R)-hydroxy(phenyl)methyl]-3-isopropyl-3,5-dimethoxy-3,6-dihydro-2(1H)-pyrazinone | C16H22N2O5

(3S,6R)-6-Hydroxy-6-[(R)-hydroxy(phenyl)methyl]-3-isopropyl-3,5-dimethoxy-3,6-dihydro-2(1H)-pyrazinone

  • Molecular FormulaC16H22N2O5
  • Average mass322.356 Da
  • Monoisotopic mass322.152863 Da
  • ChemSpider ID9898349

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,6R)-6-Hydroxy-6-[(R)-hydroxy(phenyl)methyl]-3-isopropyl-3,5-dimethoxy-3,6-dihydro-2(1H)-pyrazinon [German] [ACD/IUPAC Name]
(3S,6R)-6-Hydroxy-6-[(R)-hydroxy(phenyl)methyl]-3-isopropyl-3,5-dimethoxy-3,6-dihydro-2(1H)-pyrazinone [ACD/IUPAC Name]
(3S,6R)-6-Hydroxy-6-[(R)-hydroxy(phényl)méthyl]-3-isopropyl-3,5-diméthoxy-3,6-dihydro-2(1H)-pyrazinone [French] [ACD/IUPAC Name]
2(1H)-Pyrazinone, 3,6-dihydro-6-hydroxy-6-[(R)-hydroxyphenylmethyl]-3,5-dimethoxy-3-(1-methylethyl)-, (3S,6R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL471391/
TEREZINE B

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 277.3±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 83.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.48
ACD/LogD (pH 5.5): 0.33
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 36.20
ACD/LogD (pH 7.4): 0.33
ACD/BCF (pH 7.4): 1.05
ACD/KOC (pH 7.4): 35.96
Polar Surface Area: 100 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 254.7±7.0 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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-013  (Modified Grain method)
    Subcooled liquid VP: 6.03E-011 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):  619.8
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.853e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.181E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -13.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3758
   Biowin2 (Non-Linear Model)     :   0.0554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1816  (months      )
   Biowin4 (Primary Survey Model) :   3.4058  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1599
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2348
 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):  8.04E-009 Pa (6.03E-011 mm Hg)
  Log Koa (Koawin est  ): 14.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  373 
       Octanol/air (Koa) model:  74.8 
   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 =  45.7677 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.804 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.299 (BCF = 0.502)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.713E+011  hours   (2.38E+010 days)
    Half-Life from Model Lake : 6.232E+012  hours   (2.597E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.000364        5.61         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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