ChemSpider 2D Image | (-)-Irofulven | C15H18O3

(-)-Irofulven

  • Molecular FormulaC15H18O3
  • Average mass246.302 Da
  • Monoisotopic mass246.125595 Da
  • ChemSpider ID130640
  • defined stereocentres - 1 of 1 defined stereocentres


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

(-)-Irofulven
(-)-(Hydroxymethyl)acylfulvene
(6'R)-6'-Hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-on [German] [ACD/IUPAC Name]
(6'R)-6'-Hydroxy-3'-(hydroxymethyl)-2',4',6'-trimethylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one [ACD/IUPAC Name]
(6'R)-6'-Hydroxy-3'-(hydroxyméthyl)-2',4',6'-triméthylspiro[cyclopropane-1,5'-inden]-7'(6'H)-one [French] [ACD/IUPAC Name]
(R)-Irofulven
158440-71-2 [RN]
6-Hydroxymethylacylfulvene
HMAF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MGI 114 [DBID]
NCI60_030149 [DBID]
NSC 683863 [DBID]
NSC683863 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 501.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.6±6.0 kJ/mol
Flash Point: 270.9±25.2 °C
Index of Refraction: 1.618
Molar Refractivity: 67.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.61
ACD/BCF (pH 5.5): 9.86
ACD/KOC (pH 5.5): 179.05
ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 7.4): 9.86
ACD/KOC (pH 7.4): 179.05
Polar Surface Area: 58 Å2
Polarizability: 26.6±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 191.7±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.13E-007 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):  58.55
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  142.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.259E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -4.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.955
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4280
   Biowin2 (Non-Linear Model)     :   0.0366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3681  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2927  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4898
   Biowin6 (MITI Non-Linear Model):   0.2769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6178
 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):  2.84E-005 Pa (2.13E-007 mm Hg)
  Log Koa (Koawin est  ): 7.955
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.106 
       Octanol/air (Koa) model:  2.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.792 
       Mackay model           :  0.894 
       Octanol/air (Koa) model:  0.00177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.4060 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.532 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.843 (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 = 1.668 (BCF = 46.61)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2820  hours   (117.5 days)
    Half-Life from Model Lake :  3.09E+004  hours   (1287 days)

 Removal In Wastewater Treatment:
    Total removal:               6.45  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0323          0.714        1000       
   Water     19.1            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.52            8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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