ChemSpider 2D Image | Diethyl (2-naphthylamino)malonate | C17H19NO4

Diethyl (2-naphthylamino)malonate

  • Molecular FormulaC17H19NO4
  • Average mass301.337 Da
  • Monoisotopic mass301.131409 Da
  • ChemSpider ID240054

More details:

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

(2-Naphtylamino)malonate de diéthyle [French] [ACD/IUPAC Name]
6248-33-5 [RN]
Diethyl (2-naphthylamino)malonate [ACD/IUPAC Name]
Diethyl 2-(naphthalen-2-ylamino)malonate
Diethyl-(2-naphthylamino)malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-(2-naphthalenylamino)-, diethyl ester [ACD/Index Name]
6271-76-7 [RN]
AC1L6SCT
AC1Q63V7
AGN-PC-0JO3YF
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/12222094 [DBID]
MLS000756263 [DBID]
NSC117547 [DBID]
SMR000224763 [DBID]
ZINC01707474 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 431.0±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.4±23.2 °C
    Index of Refraction: 1.597
    Molar Refractivity: 85.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 217.82
    ACD/KOC (pH 5.5): 1641.38
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 217.82
    ACD/KOC (pH 7.4): 1641.39
    Polar Surface Area: 65 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 47.7±3.0 dyne/cm
    Molar Volume: 249.4±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  82.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36E-006  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  50.04
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.828 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.13E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.455E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -8.478  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7187
   Biowin2 (Non-Linear Model)     :   0.9932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7625  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4519
   Biowin6 (MITI Non-Linear Model):   0.2955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0391
 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):  0.00207 Pa (1.55E-005 mm Hg)
  Log Koa (Koawin est  ): 11.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00145 
       Octanol/air (Koa) model:  0.0455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0498 
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.784 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.0572 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0769 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3507
      Log Koc:  3.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.448 (BCF = 28.03)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  8.13E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+007  hours   (5.209E+005 days)
    Half-Life from Model Lake : 1.364E+008  hours   (5.682E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.000667        1.25         1000       
   Water     13.9            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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