ChemSpider 2D Image | peyssonol A | C22H29BrO3

peyssonol A

  • Molecular FormulaC22H29BrO3
  • Average mass421.368 Da
  • Monoisotopic mass420.130005 Da
  • ChemSpider ID405130
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

4-{[(1R,4aS,6S,8aR)-6-Brom-5,5,8a-trimethyl-2-methylendecahydro-1-naphthalinyl]methyl}-2,5-dihydroxybenzaldehyd [German] [ACD/IUPAC Name]
4-{[(1R,4aS,6S,8aR)-6-Bromo-5,5,8a-triméthyl-2-méthylènedécahydro-1-naphtalényl]méthyl}-2,5-dihydroxybenzaldéhyde [French] [ACD/IUPAC Name]
4-{[(1R,4aS,6S,8aR)-6-Bromo-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]methyl}-2,5-dihydroxybenzaldehyde [ACD/IUPAC Name]
Benzaldehyde, 4-[[(1R,4aS,6S,8aR)-6-bromodecahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl]methyl]-2,5-dihydroxy- [ACD/Index Name]
peyssonol A
156848-67-8 [RN]
4-((6-Bromodecahydro-5,5,8a-trimethyl-2-methylene-1-naphthylenyl)methyl)-2,5-dihydroxybenzaldehyde, (1α,4β,6β,8aβ)-(+)-
4-[(6-Bromodecahydro-5,5,8a-trimethyl-2-methylene-1-naphthylenyl)methyl]-2,5- dihydroxybenzaldehyde, (1α,4β,6β,8aβ)-(+)-
4-[(6-BROMODECAHYDRO-5,5,8A-TRIMETHYL-2-METHYLENE-1-NAPHTHYLENYL)METHYL]-2,5-DIHYDROXYBENZALDEHYDE,(1A,4SS,6SS,8Aβ)-(+)-
Sesquiterpene hydroquinone

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

AIDS025343 [DBID]
AIDS-025343 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 506.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 260.1±30.1 °C
Index of Refraction: 1.596
Molar Refractivity: 107.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 6.58
ACD/BCF (pH 5.5): 58879.45
ACD/KOC (pH 5.5): 90338.92
ACD/LogD (pH 7.4): 6.57
ACD/BCF (pH 7.4): 57193.87
ACD/KOC (pH 7.4): 87752.73
Polar Surface Area: 58 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 315.7±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) =  7.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  0.001658
       log Kow used: 7.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.024738 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.779E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.86  (KowWin est)
  Log Kaw used:  -8.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7038
   Biowin2 (Non-Linear Model)     :   0.2159
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9329  (months      )
   Biowin4 (Primary Survey Model) :   3.1758  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3210
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2494
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 15.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  2.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.8531 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.273 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.261E+005
      Log Koc:  5.861 

 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 = 3.630 (BCF = 4269)
       log Kow used: 7.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.723E+006  hours   (2.385E+005 days)
    Half-Life from Model Lake : 6.243E+007  hours   (2.601E+006 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       0.0196          2.29         1000       
   Water     1.38            1.44e+003    1000       
   Soil      31.5            2.88e+003    1000       
   Sediment  67.1            1.3e+004     0          
     Persistence Time: 4.83e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement