Found 133 results

Search term: MF = 'C_{18}H_{25}BrO_{3}'
ChemSpider 2D Image | 5-Bromo-2-{[(1S,4R)-4-(hydroxymethyl)-2,2-dimethyl-6-methylenecyclohexyl]methyl}-4-methoxyphenol | C18H25BrO3

5-Bromo-2-{[(1S,4R)-4-(hydroxymethyl)-2,2-dimethyl-6-methylenecyclohexyl]methyl}-4-methoxyphenol

  • Molecular FormulaC18H25BrO3
  • Average mass369.293 Da
  • Monoisotopic mass368.098694 Da
  • ChemSpider ID8674709

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

5-Brom-2-{[(1S,4R)-4-(hydroxymethyl)-2,2-dimethyl-6-methylencyclohexyl]methyl}-4-methoxyphenol [German] [ACD/IUPAC Name]
5-Bromo-2-{[(1S,4R)-4-(hydroxymethyl)-2,2-dimethyl-6-methylenecyclohexyl]methyl}-4-methoxyphenol [ACD/IUPAC Name]
5-Bromo-2-{[(1S,4R)-4-(hydroxyméthyl)-2,2-diméthyl-6-méthylènecyclohexyl]méthyl}-4-méthoxyphénol [French] [ACD/IUPAC Name]
Phenol, 5-bromo-2-[[(1S,4R)-4-(hydroxymethyl)-2,2-dimethyl-6-methylenecyclohexyl]methyl]-4-methoxy- [ACD/Index Name]
5-Bromo-2-((1S,4R)-4-hydroxymethyl-2,2-dimethyl-6-methylene-cyclohexylmethyl)-4-methoxy-phenol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 460.8±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 232.5±27.3 °C
Index of Refraction: 1.579
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2641.38
ACD/KOC (pH 5.5): 9793.41
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2628.24
ACD/KOC (pH 7.4): 9744.68
Polar Surface Area: 50 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 277.7±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-010  (Modified Grain method)
    Subcooled liquid VP: 1.57E-008 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):  0.4152
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.166E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -9.842  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.872
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7386
   Biowin2 (Non-Linear Model)     :   0.3133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1183  (months      )
   Biowin4 (Primary Survey Model) :   3.1857  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3566
   Biowin6 (MITI Non-Linear Model):   0.0728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0598
 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):  2.09E-006 Pa (1.57E-008 mm Hg)
  Log Koa (Koawin est  ): 15.872
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43 
       Octanol/air (Koa) model:  1.83E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2304 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.438 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): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8446
      Log Koc:  3.927 

 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 = 3.290 (BCF = 1952)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.196E+008  hours   (1.332E+007 days)
    Half-Life from Model Lake : 3.487E+009  hours   (1.453E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.000627        2.56         1000       
   Water     2.34            1.44e+003    1000       
   Soil      49.6            2.88e+003    1000       
   Sediment  48.1            1.3e+004     0          
     Persistence Time: 5.23e+003 hr

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