ChemSpider 2D Image | (2S)-2',2'-Dimethyl-7'-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,2'H-2,6'-bichromene-7,8'-diol | C25H28O4

(2S)-2',2'-Dimethyl-7'-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,2'H-2,6'-bichromene-7,8'-diol

  • Molecular FormulaC25H28O4
  • Average mass392.487 Da
  • Monoisotopic mass392.198761 Da
  • ChemSpider ID421912
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2',2'-Dimethyl-7'-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,2'H-2,6'-bichromen-7,8'-diol [German] [ACD/IUPAC Name]
(2S)-2',2'-Dimethyl-7'-(3-methyl-2-buten-1-yl)-3,4-dihydro-2H,2'H-2,6'-bichromene-7,8'-diol [ACD/IUPAC Name]
(2S)-2',2'-Diméthyl-7'-(3-méthyl-2-butén-1-yl)-3,4-dihydro-2H,2'H-2,6'-bichromène-7,8'-diol [French] [ACD/IUPAC Name]
[2,6'-Bi-2H-1-benzopyran]-7,8'-diol, 3,4-dihydro-2',2'-dimethyl-7'-(3-methyl-2-buten-1-yl)-, (2S)- [ACD/Index Name]
(2S)-2',2'-dimethyl-7'-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,2'H-2,6'-bichromene-7,8'-diol
6-[(2S)-7-hydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-2H-chromen-8-ol
99624-27-8 [RN]
CHEMBL465371
kazinol B

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

AIDS096026 [DBID]
AIDS-096026 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 290.4±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 114.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 5.95
ACD/BCF (pH 5.5): 19431.85
ACD/KOC (pH 5.5): 40859.39
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19269.30
ACD/KOC (pH 7.4): 40517.59
Polar Surface Area: 59 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 333.7±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) =  7.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-013  (Modified Grain method)
    Subcooled liquid VP: 1.26E-010 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):  0.003511
       log Kow used: 7.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014176 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 :   1.78E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.405E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.69  (KowWin est)
  Log Kaw used:  -12.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9815
   Biowin2 (Non-Linear Model)     :   0.9601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9665  (months      )
   Biowin4 (Primary Survey Model) :   3.2246  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0826
   Biowin6 (MITI Non-Linear Model):   0.0200
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2318
 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):  1.68E-008 Pa (1.26E-010 mm Hg)
  Log Koa (Koawin est  ): 19.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  179 
       Octanol/air (Koa) model:  1.65E+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 = 362.8557 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.224 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    :  4.352E+006
      Log Koc:  6.639 

 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 = 3.865 (BCF = 7330)
       log Kow used: 7.69 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.516E+010  hours   (2.715E+009 days)
    Half-Life from Model Lake : 7.109E+011  hours   (2.962E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.00036         0.328        1000       
   Water     1.21            1.44e+003    1000       
   Soil      41              2.88e+003    1000       
   Sediment  57.8            1.3e+004     0          
     Persistence Time: 6e+003 hr




                    

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