ChemSpider 2D Image | perhydronaphthalen-2-ol | C10H18O

perhydronaphthalen-2-ol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID12661

More details:






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

2-Naphthalenol, decahydro- [ACD/Index Name]
Décahydro-2-naphtalénol [French] [ACD/IUPAC Name]
Decahydro-2-naphthalenol [ACD/IUPAC Name]
Decahydro-2-naphthalinol [German] [ACD/IUPAC Name]
decahydronaphthalen-2-ol
Decahydro-β-naphthol
perhydronaphthalen-2-ol
trans-Decahydro-β-naphthol
1-06-00-00044 [Beilstein]
119-83-5 [RN]
More...

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

AI3-05918 [DBID]
BRN 0773927 [DBID]
D308_ALDRICH [DBID]
NSC 2332 [DBID]
NSC 71562 [DBID]
NSC 84186 [DBID]
NSC147702 [DBID]
NSC167533 [DBID]
NSC2332 [DBID]
NSC71562 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 211.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.1±6.0 kJ/mol
Flash Point: 102.1±10.9 °C
Index of Refraction: 1.501
Molar Refractivity: 45.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.75
ACD/KOC (pH 5.5): 696.44
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.75
ACD/KOC (pH 7.4): 696.44
Polar Surface Area: 20 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 155.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00606  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  109 @ 14 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1263
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1371.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   2.45E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.738E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8328
   Biowin2 (Non-Linear Model)     :   0.8739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7546  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5898
   Biowin6 (MITI Non-Linear Model):   0.5852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2471
 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):  0.768 Pa (0.00576 mm Hg)
  Log Koa (Koawin est  ): 6.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.91E-006 
       Octanol/air (Koa) model:  4.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000141 
       Mackay model           :  0.000312 
       Octanol/air (Koa) model:  3.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.5241 E-12 cm3/molecule-sec
      Half-Life =     0.389 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000227 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  90.01
      Log Koc:  1.954 

 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 = 1.347 (BCF = 22.22)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      298.1  hours   (12.42 days)
    Half-Life from Model Lake :       3356  hours   (139.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.78  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.53  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.874           9.33         1000       
   Water     26.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.24            3.24e+003    0          
     Persistence Time: 453 hr




                    

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