ChemSpider 2D Image | 8-Methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid | C12H14O3

8-Methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid

  • Molecular FormulaC12H14O3
  • Average mass206.238 Da
  • Monoisotopic mass206.094299 Da
  • ChemSpider ID2859527

More details:






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

2-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-8-methoxy- [ACD/Index Name]
8-Methoxy-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid [ACD/IUPAC Name]
8-Methoxy-1,2,3,4-tetrahydro-2-naphthalincarbonsäure [German] [ACD/IUPAC Name]
8-Methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
Acide 8-méthoxy-1,2,3,4-tétrahydro-2-naphtalènecarboxylique [French] [ACD/IUPAC Name]
MFCD01075657 [MDL number]
[32178-63-5]
1,2,3,4-tetrahydro-8-methoxynaphthalene-2-carboxylic acid
1184173-28-1 [RN]
1184173-42-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 157.1±21.4 °C
Index of Refraction: 1.561
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 11.47
ACD/KOC (pH 5.5): 111.70
ACD/LogD (pH 7.4): 0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.76
Polar Surface Area: 47 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 172.5±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000262 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):  1135
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9751.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.583E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -5.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3747
   Biowin2 (Non-Linear Model)     :   0.0626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0993  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3718
   Biowin6 (MITI Non-Linear Model):   0.1524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1449
 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):  0.0349 Pa (0.000262 mm Hg)
  Log Koa (Koawin est  ): 7.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-005 
       Octanol/air (Koa) model:  1.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00309 
       Mackay model           :  0.00682 
       Octanol/air (Koa) model:  0.00141 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.6968 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.394 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.287506 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.634 Min
   Fraction sorbed to airborne particulates (phi): 0.00496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.97
      Log Koc:  1.230 

 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: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.296E+004  hours   (539.9 days)
    Half-Life from Model Lake : 1.415E+005  hours   (5895 days)

 Removal In Wastewater Treatment:
    Total removal:               2.61  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.50  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       0.0149          0.134        1000       
   Water     29              360          1000       
   Soil      70.8            720          1000       
   Sediment  0.145           3.24e+003    0          
     Persistence Time: 435 hr




                    

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