ChemSpider 2D Image | MS 3 (enzyme inhibitor) | C21H24O7

MS 3 (enzyme inhibitor)

  • Molecular FormulaC21H24O7
  • Average mass388.411 Da
  • Monoisotopic mass388.152191 Da
  • ChemSpider ID90762

More details:






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

2,4-Dihydroxy-6-méthylbenzoate de 3-hydroxy-4,5-bis(hydroxyméthyl)-2-(3-méthyl-2-butén-1-yl)phényle [French] [ACD/IUPAC Name]
3-Hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-buten-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate [ACD/IUPAC Name]
3-Hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-buten-1-yl)phenyl-2,4-dihydroxy-6-methylbenzoat [German] [ACD/IUPAC Name]
58265-74-0 [RN]
Benzoic acid, 2,4-dihydroxy-6-methyl-, 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-buten-1-yl)phenyl ester [ACD/Index Name]
MS 3 (enzyme inhibitor)
[3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-enyl)phenyl] 2,4-dihydroxy-6-methylbenzoate
2,4-Dihydroxy-6-methylbenzoic acid 3-hydroxy-4,5-bis(hydroxymethyl)-2-(3-methyl-2-butenyl)phenyl ester, 9CI
3-Hydroxy-4,5-bis(hydroxymethyl)-2-(3-methylbut-2-en-1-yl)phenyl 2,4-dihydroxy-6-methylbenzoate
3-Hydroxy-4,5-bis(hydroxymethyl)-2-prenylphenyl 2,4-dihydroxy-6-methylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2787821 [DBID]
NCI60_002553 [DBID]
NSC302378 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.0±54.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 99.7±3.0 kJ/mol
Flash Point: 225.9±24.7 °C
Index of Refraction: 1.647
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 138.02
ACD/KOC (pH 5.5): 1179.58
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 66.40
ACD/KOC (pH 7.4): 567.52
Polar Surface Area: 127 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 287.8±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-016  (Modified Grain method)
    Subcooled liquid VP: 6.03E-014 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):  2.745
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.877 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Phenols
       Benzyl Alcohols
       Salicylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.389E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -17.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5110
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8204  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7572  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3213
   Biowin6 (MITI Non-Linear Model):   0.0827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4884
 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):  8.04E-012 Pa (6.03E-014 mm Hg)
  Log Koa (Koawin est  ): 21.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.73E+005 
       Octanol/air (Koa) model:  1.11E+009 
   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 = 295.4800 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.063 Min
   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    :  1942
      Log Koc:  3.288 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.000E-001  L/mol-sec
  Kb Half-Life at pH 8:      80.183  days   
  Kb Half-Life at pH 7:       2.195  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.985 (BCF = 96.66)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.947E+015  hours   (4.145E+014 days)
    Half-Life from Model Lake : 1.085E+017  hours   (4.522E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       4.99e-005       0.368        1000       
   Water     15.2            360          1000       
   Soil      80.9            720          1000       
   Sediment  3.98            3.24e+003    0          
     Persistence Time: 812 hr




                    

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