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ChemSpider 2D Image | Kazinol N | C26H32O4

Kazinol N

  • Molecular FormulaC26H32O4
  • Average mass408.530 Da
  • Monoisotopic mass408.230072 Da
  • ChemSpider ID421871

More details:

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

2H-1-Benzopyran-8-ol, 6-[3-(4-hydroxy-2-methoxyphenyl)propyl]-2,2-dimethyl-5-(3-methyl-2-buten-1-yl)- [ACD/Index Name]
6-(3-(4-Hydroxy-2-methoxy-phenyl)-propyl)-2,2-dimethyl-5-(3-methyl-but-2-enyl)-2H-1-benzopyran-8-ol
6-[3-(4-Hydroxy-2-methoxyphenyl)propyl]-2,2-dimethyl-5-(3-methyl-2-buten-1-yl)-2H-chromen-8-ol [ACD/IUPAC Name]
6-[3-(4-Hydroxy-2-methoxyphenyl)propyl]-2,2-dimethyl-5-(3-methyl-2-buten-1-yl)-2H-chromen-8-ol [German] [ACD/IUPAC Name]
6-[3-(4-Hydroxy-2-méthoxyphényl)propyl]-2,2-diméthyl-5-(3-méthyl-2-butén-1-yl)-2H-chromén-8-ol [French] [ACD/IUPAC Name]
6-[3-(4-Hydroxy-2-methoxy-phenyl)-propyl]-2,2-dimethyl-5-(3-methyl-but-2-enyl)-2H-1-benzopyran-8-ol
Kazinol N
104778-10-1 [RN]
2H-1-Benzopyran-8-ol,6-[3-(4-hydroxy-2-methoxyphenyl)propyl]-2,2-dimethyl-5-(3-methyl-2-buten-1-yl)-

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

AIDS095946 [DBID]
AIDS-095946 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 301.5±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 121.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 6.21
ACD/BCF (pH 5.5): 31093.46
ACD/KOC (pH 5.5): 57203.10
ACD/LogD (pH 7.4): 6.21
ACD/BCF (pH 7.4): 30760.49
ACD/KOC (pH 7.4): 56590.52
Polar Surface Area: 59 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 365.7±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) =  8.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-013  (Modified Grain method)
    Subcooled liquid VP: 8.45E-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):  0.0007377
       log Kow used: 8.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002672 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.321E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.37  (KowWin est)
  Log Kaw used:  -11.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.028
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0286
   Biowin2 (Non-Linear Model)     :   0.9715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8562  (months      )
   Biowin4 (Primary Survey Model) :   3.1329  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0191
   Biowin6 (MITI Non-Linear Model):   0.0107
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3202
 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):  1.13E-008 Pa (8.45E-011 mm Hg)
  Log Koa (Koawin est  ): 20.028
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  2.62E+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 = 350.2783 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.986 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.099998 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.591 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    :  7.695E+006
      Log Koc:  6.886 

 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 = 2.938 (BCF = 866.2)
       log Kow used: 8.37 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.204E+010  hours   (9.182E+008 days)
    Half-Life from Model Lake : 2.404E+011  hours   (1.002E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00119         0.333        1000       
   Water     1.24            1.44e+003    1000       
   Soil      37.8            2.88e+003    1000       
   Sediment  61              1.3e+004     0          
     Persistence Time: 5.59e+003 hr

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