ChemSpider 2D Image | Rhodojaponin IV | C24H38O8

Rhodojaponin IV

  • Molecular FormulaC24H38O8
  • Average mass454.554 Da
  • Monoisotopic mass454.256653 Da
  • ChemSpider ID390620

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3β,6β,14R)-3,5,10,16-Tetrahydroxygrayanotoxan-6,14-diyl-diacetat [German] [ACD/IUPAC Name]
(3β,6β,14R)-3,5,10,16-Tetrahydroxygrayanotoxane-6,14-diyl diacetate [ACD/IUPAC Name]
30460-34-5 [RN]
Diacétate de (3β,6β,14R)-3,5,10,16-tétrahydroxygrayanotoxane-6,14-diyle [French] [ACD/IUPAC Name]
Grayanotoxane-3,5,6,10,14,16-hexol, 6,14-diacetate, (3β,6β,14R)- [ACD/Index Name]
Rhodojaponin IV

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

7856J6T1U3 [DBID]
C09180 [DBID]
UNII:7856J6T1U3 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 565.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.6±6.0 kJ/mol
Flash Point: 184.8±23.6 °C
Index of Refraction: 1.574
Molar Refractivity: 114.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.60
ACD/KOC (pH 5.5): 119.48
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.60
ACD/KOC (pH 7.4): 119.48
Polar Surface Area: 134 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 58.4±5.0 dyne/cm
Molar Volume: 348.0±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.33E-014  (Modified Grain method)
    Subcooled liquid VP: 5.32E-012 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):  204.1
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6661.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.14E-015  atm-m3/mole
   Group Method:   1.25E-027  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.269E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -12.600  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1186
   Biowin2 (Non-Linear Model)     :   0.0581
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5744  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0121  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7223
   Biowin6 (MITI Non-Linear Model):   0.1013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1994
 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):  7.09E-010 Pa (5.32E-012 mm Hg)
  Log Koa (Koawin est  ): 13.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E+003 
       Octanol/air (Koa) model:  9.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.3813 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.726 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    :  483.6
      Log Koc:  2.684 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.394E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.454  days   
  Kb Half-Life at pH 7:       3.435  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.033E+011  hours   (8.471E+009 days)
    Half-Life from Model Lake : 2.218E+012  hours   (9.241E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.011           3.45         1000       
   Water     47.8            4.32e+003    1000       
   Soil      52              8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.61e+003 hr

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