ChemSpider 2D Image | {2-[1-(Hydroxymethyl)cyclopentyl]-4,5-dimethoxyphenyl}methanol | C15H22O4

{2-[1-(Hydroxymethyl)cyclopentyl]-4,5-dimethoxyphenyl}methanol

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID646117

More details:






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

[2-(1-Hydroxymethyl-cyclopentyl)-4,5-dimethoxy-phenyl]-methanol
{2-[1-(Hydroxymethyl)cyclopentyl]-4,5-dimethoxyphenyl}methanol [ACD/IUPAC Name]
{2-[1-(Hydroxymethyl)cyclopentyl]-4,5-dimethoxyphenyl}methanol [German] [ACD/IUPAC Name]
{2-[1-(Hydroxyméthyl)cyclopentyl]-4,5-diméthoxyphényl}méthanol [French] [ACD/IUPAC Name]
Benzenemethanol, 2-[1-(hydroxymethyl)cyclopentyl]-4,5-dimethoxy- [ACD/Index Name]
[2-[1-(hydroxymethyl)cyclopentyl]-4,5-dimethoxyphenyl]methanol
313472-15-0 [RN]
AC1LEO8E
AGN-PC-0JVPSH
CHEMBL1607161
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02787326 [DBID]
MLS000104641 [DBID]
SMR000054574 [DBID]
UNM000000596501 [DBID]
ZINC00174637 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 421.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 208.8±28.7 °C
Index of Refraction: 1.547
Molar Refractivity: 73.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.75
ACD/BCF (pH 5.5): 12.50
ACD/KOC (pH 5.5): 212.26
ACD/LogD (pH 7.4): 1.75
ACD/BCF (pH 7.4): 12.50
ACD/KOC (pH 7.4): 212.26
Polar Surface Area: 59 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 231.7±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-009  (Modified Grain method)
    Subcooled liquid VP: 7.85E-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):  157.6
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  667.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-011  atm-m3/mole
   Group Method:   1.77E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.034E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -8.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0181
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6022  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7900
   Biowin6 (MITI Non-Linear Model):   0.8053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3120
 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):  1.05E-005 Pa (7.85E-008 mm Hg)
  Log Koa (Koawin est  ): 11.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.0296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.912 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.703 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2963 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.879 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.55
      Log Koc:  1.192 

 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 = 0.530 (BCF = 3.387)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.712E+007  hours   (7.135E+005 days)
    Half-Life from Model Lake : 1.868E+008  hours   (7.784E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.00598         3.76         1000       
   Water     16.9            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.59e+003 hr




                    

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