ChemSpider 2D Image | Cyclopentylmethanol | C6H12O

Cyclopentylmethanol

  • Molecular FormulaC6H12O
  • Average mass100.159 Da
  • Monoisotopic mass100.088814 Da
  • ChemSpider ID69625

More details:






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

(HYDROXYMETHYL)CYCLOPENTANE
222-861-3 [EINECS]
3-(Hydroxymethyl)cyclopentanone [ACD/IUPAC Name]
3637-61-4 [RN]
Cyclopentanemethanol [ACD/Index Name]
Cyclopentyl carbinol
Cyclopentylmethanol [ACD/IUPAC Name]
Cyclopentylmethanol [German] [ACD/IUPAC Name]
Cyclopentylméthanol [French] [ACD/IUPAC Name]
(Z)-N'-hydroxy-5-methoxy-1H-indole-3-carboxamidine
More...

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

MFCD00001384 [DBID]
103985_ALDRICH [DBID]
AI3-28356 [DBID]
CCRIS 4693 [DBID]
NSC102763 [DBID]
ZINC01674839 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 163.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.5±6.0 kJ/mol
Flash Point: 62.2±0.0 °C
Index of Refraction: 1.458
Molar Refractivity: 29.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.31
ACD/LogD (pH 5.5): 1.32
ACD/BCF (pH 5.5): 5.93
ACD/KOC (pH 5.5): 124.47
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 5.93
ACD/KOC (pH 7.4): 124.47
Polar Surface Area: 20 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 107.3±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.648  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.511e+004
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28992 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-006  atm-m3/mole
   Group Method:   2.68E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.652E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -3.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.338
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8586
   Biowin2 (Non-Linear Model)     :   0.9373
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1378  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8327  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7161
   Biowin6 (MITI Non-Linear Model):   0.8681
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5542
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  76.9 Pa (0.577 mm Hg)
  Log Koa (Koawin est  ): 5.338
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-008 
       Octanol/air (Koa) model:  5.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-006 
       Mackay model           :  3.12E-006 
       Octanol/air (Koa) model:  4.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.0887 E-12 cm3/molecule-sec
      Half-Life =     1.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.722 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.492
      Log Koc:  0.929 

 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 = 0.561 (BCF = 3.637)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      219.7  hours   (9.152 days)
    Half-Life from Model Lake :       2480  hours   (103.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.31            25.4         1000       
   Water     35.9            360          1000       
   Soil      61.7            720          1000       
   Sediment  0.0927          3.24e+003    0          
     Persistence Time: 399 hr




                    

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