ChemSpider 2D Image | kazinol A | C25H30O4

kazinol A

  • Molecular FormulaC25H30O4
  • Average mass394.503 Da
  • Monoisotopic mass394.214417 Da
  • ChemSpider ID390855
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

1,2-Benzenediol, 4-[(2S)-3,4-dihydro-7-hydroxy-2H-1-benzopyran-2-yl]-3,6-bis(3-methyl-2-buten-1-yl)- [ACD/Index Name]
4-[(2S)-7-Hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methyl-2-buten-1-yl)-1,2-benzenediol [ACD/IUPAC Name]
4-[(2S)-7-Hydroxy-3,4-dihydro-2H-chromén-2-yl]-3,6-bis(3-méthyl-2-butén-1-yl)-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(2S)-7-Hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methyl-2-buten-1-yl)-1,2-benzoldiol [German] [ACD/IUPAC Name]
kazinol A
4-?[(2S)?-?3,?4-?dihydro-?7-?hydroxy-?2H-?1-?benzopyran-?2-?yl]?-?3,?6-?bis(3-?methyl-?2-?buten-?1-?yl)?-1,?2-?Benzenediol
4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methylbut-2-en-1-yl)benzene-1,2-diol
4-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]-3,6-bis(3-methylbut-2-enyl)benzene-1,2-diol
99624-28-9 [RN]

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

C09760 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 583.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.4±3.0 kJ/mol
Flash Point: 306.7±30.1 °C
Index of Refraction: 1.607
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13201.18
ACD/KOC (pH 5.5): 30982.27
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13119.46
ACD/KOC (pH 7.4): 30790.49
Polar Surface Area: 70 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 338.3±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) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-013  (Modified Grain method)
    Subcooled liquid VP: 2.79E-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):  0.002259
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0099119 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.654E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -14.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2031
   Biowin2 (Non-Linear Model)     :   0.9839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2138  (months      )
   Biowin4 (Primary Survey Model) :   3.2691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1839
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0431
 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):  3.72E-009 Pa (2.79E-011 mm Hg)
  Log Koa (Koawin est  ): 21.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  806 
       Octanol/air (Koa) model:  2.01E+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 = 393.7497 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.558 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 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    :  1.973E+007
      Log Koc:  7.295 

 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 = 3.578 (BCF = 3783)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.907E+012  hours   (2.045E+011 days)
    Half-Life from Model Lake : 5.353E+013  hours   (2.23E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       2.52e-005       0.215        1000       
   Water     1.17            1.44e+003    1000       
   Soil      42.1            2.88e+003    1000       
   Sediment  56.8            1.3e+004     0          
     Persistence Time: 6.21e+003 hr




                    

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