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ChemSpider 2D Image | 2-Isopropyl-6-methoxynaphthalene | C14H16O

2-Isopropyl-6-methoxynaphthalene

  • Molecular FormulaC14H16O
  • Average mass200.276 Da
  • Monoisotopic mass200.120117 Da
  • ChemSpider ID110875

More details:

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

2-Isopropyl-6-méthoxynaphtalène [French] [ACD/IUPAC Name]
2-Isopropyl-6-methoxynaphthalene [ACD/IUPAC Name]
2-Isopropyl-6-methoxynaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 2-methoxy-6-(1-methylethyl)- [ACD/Index Name]
2-methoxy-6-(1-methylethyl)naphthalene
2-methoxy-6-(propan-2-yl)naphthalene
92297-66-0 [RN]
98087-57-1 [RN]
MFCD00155147
MMEN
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 305.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 119.1±8.5 °C
Index of Refraction: 1.571
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1524.69
ACD/KOC (pH 5.5): 6608.75
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1524.69
ACD/KOC (pH 7.4): 6608.75
Polar Surface Area: 9 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 197.6±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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000652  (Modified Grain method)
    Subcooled liquid VP: 0.00154 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):  4.176
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2064 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-005  atm-m3/mole
   Group Method:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.114E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -2.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.317
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.9521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3523
   Biowin6 (MITI Non-Linear Model):   0.2907
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1214
 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):  0.205 Pa (0.00154 mm Hg)
  Log Koa (Koawin est  ): 7.317
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  5.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000527 
       Mackay model           :  0.00117 
       Octanol/air (Koa) model:  0.000407 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 115.8301 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000847 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6459
      Log Koc:  3.810 

 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 = 2.924 (BCF = 838.6)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.647  hours
    Half-Life from Model Lake :      147.5  hours   (6.147 days)

 Removal In Wastewater Treatment:
    Total removal:              70.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    62.53  percent
    Total to Air:                7.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.147           2.22         1000       
   Water     8.61            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  10.4            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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