ChemSpider 2D Image | 4,4-Dimethyl-7-(3-methyl-2-octanyl)-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-ol | C23H34O2

4,4-Dimethyl-7-(3-methyl-2-octanyl)-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-ol

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID186701

More details:






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

4,4-Dimethyl-7-(3-methyl-2-octanyl)-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-ol [ACD/IUPAC Name]
4,4-Dimethyl-7-(3-methyl-2-octanyl)-1,2,3,4-tetrahydrocyclopenta[c]chromen-9-ol [German] [ACD/IUPAC Name]
4,4-Diméthyl-7-(3-méthyl-2-octanyl)-1,2,3,4-tétrahydrocyclopenta[c]chromén-9-ol [French] [ACD/IUPAC Name]
Benzo[b]cyclopenta[d]pyran-9-ol, 7-(1,2-dimethylheptyl)-1,2,3,4-tetrahydro-4,4-dimethyl- [ACD/Index Name]
1,2,3,4-Tetrahydro-4,4-dimethyl-7-(1,2-dimethylheptyl)cyclopenta(c)(1)benzopyran-9-ol
35570-59-3 [RN]
4,4-DIMETHYL-7-(3-METHYLOCTAN-2-YL)-1,2,3,4-TETRAHYDROCYCLOPENTA[C]CHROMEN-9-OL
4,4-DIMETHYL-7-(3-METHYLOCTAN-2-YL)-1H,2H,3H,4H-CYCLOPENTA[C]CHROMEN-9-OL
4,4-DIMETHYL-7-(3-METHYLOCTAN-2-YL)-1H,2H,3H-CYCLOPENTA[C]CHROMEN-9-OL
4030-20-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1222203 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 460.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.9±3.0 kJ/mol
Flash Point: 189.9±23.0 °C
Index of Refraction: 1.549
Molar Refractivity: 104.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 9.16
ACD/LogD (pH 5.5): 8.27
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 750445.25
ACD/LogD (pH 7.4): 8.27
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 748409.50
Polar Surface Area: 29 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 327.2±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) =  8.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-008  (Modified Grain method)
    Subcooled liquid VP: 4.84E-007 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):  0.001101
       log Kow used: 8.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049843 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 :   2.39E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.263E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.64  (KowWin est)
  Log Kaw used:  -5.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8114
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4519  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5175  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2351
   Biowin6 (MITI Non-Linear Model):   0.0975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6492
 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):  6.45E-005 Pa (4.84E-007 mm Hg)
  Log Koa (Koawin est  ): 13.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0465 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 324.6779 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.719 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.707 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.904E+006
      Log Koc:  6.280 

 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 = 2.569 (BCF = 370.3)
       log Kow used: 8.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4536  hours   (189 days)
    Half-Life from Model Lake : 4.964E+004  hours   (2068 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       0.00342         0.223        1000       
   Water     1.91            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.1e+003 hr




                    

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