ChemSpider 2D Image | 5-Isopropyl-3,8-dimethyl-2-naphthol | C15H18O

5-Isopropyl-3,8-dimethyl-2-naphthol

  • Molecular FormulaC15H18O
  • Average mass214.303 Da
  • Monoisotopic mass214.135757 Da
  • ChemSpider ID528598

More details:






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

2-Naphthalenol, 3,8-dimethyl-5-(1-methylethyl)- [ACD/Index Name]
5-Isopropyl-3,8-dimethyl-2-naphthol [ACD/IUPAC Name]
5-Isopropyl-3,8-dimethyl-2-naphthol [German] [ACD/IUPAC Name]
5-Isopropyl-3,8-diméthyl-2-naphtol [French] [ACD/IUPAC Name]
2102-75-2 [RN]
3,8-dimethyl-5-(propan-2-yl)naphthalen-2-ol
5-isopropyl-3,8-dimethylnaphthalen-2-ol
7-Hydroxy-
7-hydroxycadalene
7-Hydroxycadalin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 349.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 166.2±11.1 °C
Index of Refraction: 1.598
Molar Refractivity: 69.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2474.45
ACD/KOC (pH 5.5): 9346.42
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2470.10
ACD/KOC (pH 7.4): 9330.01
Polar Surface Area: 20 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 204.6±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.74E-006  (Modified Grain method)
    Subcooled liquid VP: 5.27E-005 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):  4.703
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-007  atm-m3/mole
   Group Method:   1.20E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.641E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9253
   Biowin2 (Non-Linear Model)     :   0.9312
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5574  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2457
   Biowin6 (MITI Non-Linear Model):   0.1447
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4490
 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):  0.00703 Pa (5.27E-005 mm Hg)
  Log Koa (Koawin est  ): 10.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.00804 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.033 
       Octanol/air (Koa) model:  0.391 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.6866 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0241 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.101E+004
      Log Koc:  4.613 

 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 = 3.334 (BCF = 2159)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7144  hours   (297.7 days)
    Half-Life from Model Lake : 7.806E+004  hours   (3252 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0352          1.27         1000       
   Water     9.42            900          1000       
   Soil      54.7            1.8e+003     1000       
   Sediment  35.9            8.1e+003     0          
     Persistence Time: 1.64e+003 hr




                    

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