ChemSpider 2D Image | 3-(6-Methoxy-3,4-dihydro-2-naphthalenyl)-2,2-dimethylpentanoic acid | C18H24O3

3-(6-Methoxy-3,4-dihydro-2-naphthalenyl)-2,2-dimethylpentanoic acid

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID37854

More details:

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

2-Naphthalenepropanoic acid, β-ethyl-3,4-dihydro-6-methoxy-α,α-dimethyl- [ACD/Index Name]
3-(6-Methoxy-3,4-dihydro-2-naphthalenyl)-2,2-dimethylpentanoic acid [ACD/IUPAC Name]
3-(6-Methoxy-3,4-dihydro-2-naphthalinyl)-2,2-dimethylpentansäure [German] [ACD/IUPAC Name]
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)-2,2-dimethylpentanoic acid
Acide 3-(6-méthoxy-3,4-dihydro-2-naphtalényl)-2,2-diméthylpentanoïque [French] [ACD/IUPAC Name]
2-NAPHTHALENEPROPIONIC ACID, 3,4-DIHYDRO-α,α-DIMETHYL-β-ETHYL-6-METHO
2-naphthalenepropionic acid, 3,4-dihydro-α,α-dimethyl-β-ethyl-6-methoxy-
55620-96-7 [RN]
Pentanoic acid, 2,2-dimethyl-3-(6-methoxy-3,4-dihydro-2-naphthyl)-
α,α-Dimethyl-β-ethyl-6-methoxy-3,4-dihydro-2-naphthalenepropionic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2876980 [DBID]
E 696 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 435.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 153.0±22.2 °C
Index of Refraction: 1.542
Molar Refractivity: 83.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.74
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 190.42
ACD/KOC (pH 5.5): 880.55
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 3.05
ACD/KOC (pH 7.4): 14.10
Polar Surface Area: 47 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 264.4±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-007  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  0.3285
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3856 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 :   5.99E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.226E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -6.611  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6856
   Biowin2 (Non-Linear Model)     :   0.6590
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6724  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2935
   Biowin6 (MITI Non-Linear Model):   0.1156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1931
 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):  0.00131 Pa (9.85E-006 mm Hg)
  Log Koa (Koawin est  ): 12.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00228 
       Octanol/air (Koa) model:  0.796 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0762 
       Mackay model           :  0.155 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.3695 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3095
      Log Koc:  3.491 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.99E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.66E+005  hours   (6916 days)
    Half-Life from Model Lake : 1.811E+006  hours   (7.546E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.00451         0.264        1000       
   Water     4.42            900          1000       
   Soil      39.3            1.8e+003     1000       
   Sediment  56.3            8.1e+003     0          
     Persistence Time: 2.45e+003 hr

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