ChemSpider 2D Image | ethyl 1-amino-3,3-diethyl-4H-naphthalene-2-carboxylate | C17H23NO2

ethyl 1-amino-3,3-diethyl-4H-naphthalene-2-carboxylate

  • Molecular FormulaC17H23NO2
  • Average mass273.370 Da
  • Monoisotopic mass273.172882 Da
  • ChemSpider ID672515

More details:

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

1-Amino-3,3-diéthyl-3,4-dihydro-2-naphtalènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-amino-3,3-diethyl-3,4-dihydro-, ethyl ester [ACD/Index Name]
Ethyl 1-amino-3,3-diethyl-3,4-dihydro-2-naphthalenecarboxylate [ACD/IUPAC Name]
ethyl 1-amino-3,3-diethyl-3,4-dihydronaphthalene-2-carboxylate
ethyl 1-amino-3,3-diethyl-4H-naphthalene-2-carboxylate
Ethyl-1-amino-3,3-diethyl-3,4-dihydro-2-naphthalincarboxylat [German] [ACD/IUPAC Name]
1-Amino-3,3-diethyl-3,4-dihydro-naphthalene-2-carboxylic acid ethyl ester
302785-95-1 [RN]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 409.9±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.2±3.0 kJ/mol
    Flash Point: 240.7±23.2 °C
    Index of Refraction: 1.528
    Molar Refractivity: 80.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.02
    ACD/LogD (pH 5.5): 4.11
    ACD/BCF (pH 5.5): 678.78
    ACD/KOC (pH 5.5): 3161.80
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1172.42
    ACD/KOC (pH 7.4): 5461.23
    Polar Surface Area: 52 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 260.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-006  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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):  40.27
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.058 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.546E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -6.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8161
   Biowin2 (Non-Linear Model)     :   0.9597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5036  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.2492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1867
 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):  0.00673 Pa (5.05E-005 mm Hg)
  Log Koa (Koawin est  ): 11.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  0.0399 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.761 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.0978 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.373 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9625
      Log Koc:  3.983 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.587 (BCF = 386.3)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.457E+005  hours   (1.441E+004 days)
    Half-Life from Model Lake : 3.772E+006  hours   (1.572E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0175          3.48         1000       
   Water     11.2            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  4.97            8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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