ChemSpider 2D Image | 2-Isopropyl-5-methylcyclohexyl 2-naphthoate | C21H26O2

2-Isopropyl-5-methylcyclohexyl 2-naphthoate

  • Molecular FormulaC21H26O2
  • Average mass310.430 Da
  • Monoisotopic mass310.193268 Da
  • ChemSpider ID2032176

More details:

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

2-Isopropyl-5-methylcyclohexyl 2-naphthoate [ACD/IUPAC Name]
2-Isopropyl-5-methylcyclohexyl-2-naphthoat [German] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester [ACD/Index Name]
2-Naphtoate de 2-isopropyl-5-méthylcyclohexyle [French] [ACD/IUPAC Name]
(5-methyl-2-propan-2-ylcyclohexyl) naphthalene-2-carboxylate
2-isopropyl-5-methylcyclohexyl 2-naphthoate (en)
5-methyl-2-(1-methylethyl)cyclohexyl naphthalene-2-carboxylate
871878-16-9 [RN]
AC1MBHZ1
AGN-PC-0KKHWM
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 426.5±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 168.7±4.9 °C
Index of Refraction: 1.567
Molar Refractivity: 95.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.35
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 103673.54
ACD/KOC (pH 5.5): 135454.67
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 103673.54
ACD/KOC (pH 7.4): 135454.67
Polar Surface Area: 26 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 41.4±5.0 dyne/cm
Molar Volume: 290.6±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-007  (Modified Grain method)
    Subcooled liquid VP: 7.17E-006 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):  0.01084
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025146 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-005  atm-m3/mole
   Group Method:   8.88E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.050E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -3.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7739
   Biowin2 (Non-Linear Model)     :   0.9358
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6288  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2369
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3063
 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):  0.000956 Pa (7.17E-006 mm Hg)
  Log Koa (Koawin est  ): 10.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00314 
       Octanol/air (Koa) model:  0.00329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.102 
       Mackay model           :  0.201 
       Octanol/air (Koa) model:  0.208 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.0587 E-12 cm3/molecule-sec
      Half-Life =     0.281 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.533E+005
      Log Koc:  5.186 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.786 (BCF = 6.106e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.88E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        118  hours   (4.915 days)
    Half-Life from Model Lake :       1435  hours   (59.78 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.07  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       0.0938          6.74         1000       
   Water     2.13            900          1000       
   Soil      29.2            1.8e+003     1000       
   Sediment  68.5            8.1e+003     0          
     Persistence Time: 3.05e+003 hr

Click to predict properties on the Chemicalize site


Advertisement