ChemSpider 2D Image | 3,3-Dimethyl-5-oxo-5-(5,6,7,8-tetrahydro-2-naphthalenylamino)pentanoic acid | C17H23NO3

3,3-Dimethyl-5-oxo-5-(5,6,7,8-tetrahydro-2-naphthalenylamino)pentanoic acid

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID4463283

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

3,3-Dimethyl-5-oxo-5-(5,6,7,8-tetrahydro-2-naphthalenylamino)pentanoic acid [ACD/IUPAC Name]
3,3-Dimethyl-5-oxo-5-(5,6,7,8-tetrahydro-2-naphthalinylamino)pentansäure [German] [ACD/IUPAC Name]
Acide 3,3-diméthyl-5-oxo-5-(5,6,7,8-tétrahydro-2-naphtalénylamino)pentanoïque [French] [ACD/IUPAC Name]
Pentanoic acid, 3,3-dimethyl-5-oxo-5-[(5,6,7,8-tetrahydro-2-naphthalenyl)amino]- [ACD/Index Name]
3,3-dimethyl-4-(N-(2-5,6,7,8-tetrahydronaphthyl)carbamoyl)butanoic acid
3,3-dimethyl-4-[(5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]butanoic acid
3,3-Dimethyl-5-oxo-5-((5,6,7,8-tetrahydronaphthalen-2-yl)amino)pentanoic acid
3,3-dimethyl-5-oxo-5-(5,6,7,8-tetrahydronaphthalen-2-ylamino)pentanoic acid
899374-54-0 [RN]
C17H23NO3
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3998/0170402 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 525.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 271.3±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 82.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 27.31
ACD/KOC (pH 5.5): 204.70
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.22
Polar Surface Area: 66 Å2
Polarizability: 32.5±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 246.6±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-009  (Modified Grain method)
    Subcooled liquid VP: 1.42E-007 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):  16.14
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  954.25 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 :   1.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.883E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -10.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7087
   Biowin2 (Non-Linear Model)     :   0.6250
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6580  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8678  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4238
   Biowin6 (MITI Non-Linear Model):   0.1855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6870
 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):  1.89E-005 Pa (1.42E-007 mm Hg)
  Log Koa (Koawin est  ): 13.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.851 
       Mackay model           :  0.927 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0415 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.203750 E-17 cm3/molecule-sec
      Half-Life =     0.140 Days (at 7E11 mol/cm3)
      Half-Life =      3.353 Hrs
   Fraction sorbed to airborne particulates (phi): 0.889 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  911.6
      Log Koc:  2.960 

 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: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.596E+008  hours   (2.748E+007 days)
    Half-Life from Model Lake : 7.195E+009  hours   (2.998E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       0.000103        1.02         1000       
   Water     11.7            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.753           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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