ChemSpider 2D Image | Iridomyrmecin | C10H16O2

Iridomyrmecin

  • Molecular FormulaC10H16O2
  • Average mass168.233 Da
  • Monoisotopic mass168.115036 Da
  • ChemSpider ID390867
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(4S,4aS,7S,7aR)-4,7-Dimethylhexahydrocyclopenta[c]pyran-3(1H)-on [German] [ACD/IUPAC Name]
(4S,4aS,7S,7aR)-4,7-Dimethylhexahydrocyclopenta[c]pyran-3(1H)-one [ACD/IUPAC Name]
(4S,4aS,7S,7aR)-4,7-Diméthylhexahydrocyclopenta[c]pyran-3(1H)-one [French] [ACD/IUPAC Name]
[4S-(4a,4ab,7b,7ab)]-Hexahydro-4,7-dimethylcyclopenta[c]pyran-3(1H)-one
2-(Hydroxymethyl)-a,3-dimethylcyclopentaneacetic Acid d-Lactone
485-43-8 [RN]
Cyclopenta[c]pyran-3(1H)-one, hexahydro-4,7-dimethyl-, (4S,4aS,7S,7aR)- [ACD/Index Name]
Iridomirmecina
Iridomyrmecin
Iridomyrmexin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9736R92EPU [DBID]
C09786 [DBID]
UNII:9736R92EPU [DBID]
UNII-9736R92EPU [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 270.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 107.7±15.9 °C
Index of Refraction: 1.460
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.77
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.42
ACD/KOC (pH 5.5): 429.03
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.42
ACD/KOC (pH 7.4): 429.03
Polar Surface Area: 26 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 168.2±3.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00312  (Modified Grain method)
    MP  (exp database):  60.5 deg C
    BP  (exp database):  106 @ 1.5 mm Hg deg C
    Subcooled liquid VP: 0.00668 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):  1518
       log Kow used: 1.89 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2000 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  200.33 mg/L
    Wat Sol (Exper. database match) =  2000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-004  atm-m3/mole
   Group Method:   4.45E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.550E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -1.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8416
   Biowin2 (Non-Linear Model)     :   0.9910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8340  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6651
   Biowin6 (MITI Non-Linear Model):   0.5856
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6466
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.891 Pa (0.00668 mm Hg)
  Log Koa (Koawin est  ): 3.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.37E-006 
       Octanol/air (Koa) model:  1.88E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000122 
       Mackay model           :  0.000269 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2204 E-12 cm3/molecule-sec
      Half-Life =     0.953 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.1
      Log Koc:  2.345 

 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 = 0.757 (BCF = 5.715)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.39  hours
    Half-Life from Model Lake :      309.4  hours   (12.89 days)

 Removal In Wastewater Treatment:
    Total removal:               4.45  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                2.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.88            22.9         1000       
   Water     32.5            360          1000       
   Soil      64.6            720          1000       
   Sediment  0.102           3.24e+003    0          
     Persistence Time: 366 hr




                    

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