ChemSpider 2D Image | (5-Isobutyl-1-naphthyl)acetic acid | C16H18O2

(5-Isobutyl-1-naphthyl)acetic acid

  • Molecular FormulaC16H18O2
  • Average mass242.313 Da
  • Monoisotopic mass242.130676 Da
  • ChemSpider ID152571

More details:

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

(5-Isobutyl-1-naphthyl)acetic acid [ACD/IUPAC Name]
(5-Isobutyl-1-naphthyl)essigsäure [German] [ACD/IUPAC Name]
1-Naphthaleneacetic acid, 5-(2-methylpropyl)- [ACD/Index Name]
Acide (5-isobutyl-1-naphtyl)acétique [French] [ACD/IUPAC Name]
5-(2-Methylpropyl)-1-naphthaleneacetic acid
5-Isobutyl-1-naphthaleneacetic acid
5-isobutylnaphthalene-1-acetic acid
72221-66-0 [RN]
Acide isobutyl-5 naphthyl-1 acetique [French]

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

BRN 2274600 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 410.2±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 307.0±15.2 °C
Index of Refraction: 1.597
Molar Refractivity: 74.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 165.66
ACD/KOC (pH 5.5): 617.62
ACD/LogD (pH 7.4): 1.81
ACD/BCF (pH 7.4): 2.68
ACD/KOC (pH 7.4): 9.99
Polar Surface Area: 37 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 217.2±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.96E-007  (Modified Grain method)
    Subcooled liquid VP: 1.39E-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):  8.401
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4791 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 :   1.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.401E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -6.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8142
   Biowin2 (Non-Linear Model)     :   0.7966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0605
   Biowin6 (MITI Non-Linear Model):   0.0510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1183
 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):  0.00185 Pa (1.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00162 
       Octanol/air (Koa) model:  0.0192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0552 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.606 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2446 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.366 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2704
      Log Koc:  3.432 

 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: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.211E+004  hours   (3421 days)
    Half-Life from Model Lake : 8.959E+005  hours   (3.733E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.131           4.73         1000       
   Water     16.9            360          1000       
   Soil      75.8            720          1000       
   Sediment  7.2             3.24e+003    0          
     Persistence Time: 693 hr

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