ChemSpider 2D Image | Chaparrin | C20H28O7

Chaparrin

  • Molecular FormulaC20H28O7
  • Average mass380.432 Da
  • Monoisotopic mass380.183502 Da
  • ChemSpider ID390383

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1β,2α,11β,12α)-1,2,11,12-Tetrahydroxy-11,20-epoxypicras-3-en-16-on [German] [ACD/IUPAC Name]
(1β,2α,11β,12α)-1,2,11,12-Tetrahydroxy-11,20-epoxypicras-3-en-16-one [ACD/IUPAC Name]
(1β,2α,11β,12α)-1,2,11,12-Tétrahydroxy-11,20-époxypicras-3-én-16-one [French] [ACD/IUPAC Name]
4616-50-6 [RN]
Chaparrin
Picras-3-en-16-one, 11,20-epoxy-1,2,11,12-tetrahydroxy-, (1β,2α,11β,12α)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL470984/

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

C08756 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 597.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.8 mmHg at 25°C
Enthalpy of Vaporization: 102.1±6.0 kJ/mol
Flash Point: 212.9±23.6 °C
Index of Refraction: 1.636
Molar Refractivity: 93.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.63
ACD/LogD (pH 5.5): 0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 27.06
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.06
Polar Surface Area: 116 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 261.4±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-015  (Modified Grain method)
    Subcooled liquid VP: 5.1E-013 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):  9643
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.448E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -13.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3176
   Biowin2 (Non-Linear Model)     :   0.0277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3335  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7780
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2104
 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):  6.8E-011 Pa (5.1E-013 mm Hg)
  Log Koa (Koawin est  ): 13.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41E+004 
       Octanol/air (Koa) model:  2.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.7906 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.788 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  50.18
      Log Koc:  1.701 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  7.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+012  hours   (6.395E+010 days)
    Half-Life from Model Lake : 1.674E+013  hours   (6.977E+011 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       0.0157          0.455        1000       
   Water     49.3            900          1000       
   Soil      50.6            1.8e+003     1000       
   Sediment  0.0949          8.1e+003     0          
     Persistence Time: 764 hr

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