ChemSpider 2D Image | mitorubrin | C21H18O7

mitorubrin

  • Molecular FormulaC21H18O7
  • Average mass382.363 Da
  • Monoisotopic mass382.105255 Da
  • ChemSpider ID4954016
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:



Featured data source



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

(-)-mitorubrin
(7R)-7-Methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-7,8-dihydro-6H-isochromen-7-yl 2,4-dihydroxy-6-methylbenzoate [ACD/IUPAC Name]
(7R)-7-Methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-7,8-dihydro-6H-isochromen-7-yl-2,4-dihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
2,4-Dihydroxy-6-méthylbenzoate de (7R)-7-méthyl-6,8-dioxo-3-[(1E)-1-propén-1-yl]-7,8-dihydro-6H-isochromén-7-yle [French] [ACD/IUPAC Name]
3403-71-2 [RN]
Benzoic acid, 2,4-dihydroxy-6-methyl-, (7R)-7,8-dihydro-7-methyl-6,8-dioxo-3-[(1E)-1-propen-1-yl]-6H-2-benzopyran-7-yl ester [ACD/Index Name]
Benzoic acid, 2,4-dihydroxy-6-methyl-, 7,8-dihydro-7-methyl-6,8-dioxo-3-(1-propenyl)-6H-2-benzopyran-7-yl ester, (R-(E))-
mitorubrin
N5I8GAO703
()-mitorubrin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 645.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 231.1±25.0 °C
Index of Refraction: 1.654
Molar Refractivity: 98.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 73.15
ACD/KOC (pH 5.5): 747.06
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 26.47
ACD/KOC (pH 7.4): 270.30
Polar Surface Area: 110 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 267.5±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) =  5.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.2121
       log Kow used: 5.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.099 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.036E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.68  (KowWin est)
  Log Kaw used:  -14.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.792
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.1186
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2665  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4410
   Biowin6 (MITI Non-Linear Model):   0.0830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2953
 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):  3.11E-009 Pa (2.33E-011 mm Hg)
  Log Koa (Koawin est  ): 19.792
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  966 
       Octanol/air (Koa) model:  1.52E+007 
   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 = 459.2062 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 465.6661 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   16.770 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   16.538 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.553750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.122500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =  1062.100 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   777.497 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  360
      Log Koc:  2.556 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.294E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.576  years  
  Kb Half-Life at pH 7:      95.762  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.671 (BCF = 4692)
       log Kow used: 5.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.058E+012  hours   (2.524E+011 days)
    Half-Life from Model Lake : 6.608E+013  hours   (2.753E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              90.17  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.41  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       5.11e-005       0.542        1000       
   Water     4.55            900          1000       
   Soil      55.1            1.8e+003     1000       
   Sediment  40.4            8.1e+003     0          
     Persistence Time: 2.98e+003 hr




                    

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