ChemSpider 2D Image | 2-(6-Methoxy-2-naphthyl)-2-methylpropanoic acid | C15H16O3

2-(6-Methoxy-2-naphthyl)-2-methylpropanoic acid

  • Molecular FormulaC15H16O3
  • Average mass244.286 Da
  • Monoisotopic mass244.109940 Da
  • ChemSpider ID45680

More details:






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

2-(6-Methoxy-2-naphthyl)-2-methylpropanoic acid [ACD/IUPAC Name]
2-(6-Methoxy-2-naphthyl)-2-methylpropansäure [German] [ACD/IUPAC Name]
2-Naphthaleneacetic acid, 6-methoxy-α,α-dimethyl- [ACD/Index Name]
Acide 2-(6-méthoxy-2-naphtyl)-2-méthylpropanoïque [French] [ACD/IUPAC Name]
[69337-85-5]
2-(6-methoxy-2-naphthyl)-2-methylpropanoicacid
2-(6-methoxynaphthalen-2-yl)-2-methylpropanoic acid
2-Naphthaleneacetic acid, α,α-dimethyl-6-methoxy-
69337-85-5 [RN]
6-Methoxy-α,α-dimethyl-2-naphthaleneacetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2732436 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 412.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.1±3.0 kJ/mol
Flash Point: 154.5±15.3 °C
Index of Refraction: 1.592
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 60.49
ACD/KOC (pH 5.5): 415.95
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.90
Polar Surface Area: 47 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 43.9±3.0 dyne/cm
Molar Volume: 208.9±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-006  (Modified Grain method)
    Subcooled liquid VP: 1.75E-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):  57.98
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.94 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.542E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -7.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.295
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.6699
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7537  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8045  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4799
   Biowin6 (MITI Non-Linear Model):   0.2908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0553
 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):  0.00233 Pa (1.75E-005 mm Hg)
  Log Koa (Koawin est  ): 11.295
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00129 
       Octanol/air (Koa) model:  0.0484 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0444 
       Mackay model           :  0.0933 
       Octanol/air (Koa) model:  0.795 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.1452 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0688 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  525.3
      Log Koc:  2.720 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.034E+006  hours   (8.473E+004 days)
    Half-Life from Model Lake : 2.218E+007  hours   (9.243E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00795         2.33         1000       
   Water     16.4            360          1000       
   Soil      82.8            720          1000       
   Sediment  0.822           3.24e+003    0          
     Persistence Time: 768 hr




                    

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