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Search term: MF = 'C_{22}H_{19}NO_{6}'
ChemSpider 2D Image | Dimethyl 2-{[(2-naphthyloxy)acetyl]amino}terephthalate | C22H19NO6

Dimethyl 2-{[(2-naphthyloxy)acetyl]amino}terephthalate

  • Molecular FormulaC22H19NO6
  • Average mass393.389 Da
  • Monoisotopic mass393.121246 Da
  • ChemSpider ID1083312

More details:

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

1,4-Benzenedicarboxylic acid, 2-[[2-(2-naphthalenyloxy)acetyl]amino]-, dimethyl ester [ACD/Index Name]
2-{[2-(2-Naphtyloxy)acétyl]amino}téréphtalate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl 2-{[(2-naphthyloxy)acetyl]amino}terephthalate [ACD/IUPAC Name]
Dimethyl-2-{[(2-naphthyloxy)acetyl]amino}terephthalat [German] [ACD/IUPAC Name]
2-[2-(Naphthalen-2-yloxy)-acetylamino]-terephthalic acid dimethyl ester
dimethyl 2-{[(naphthalen-2-yloxy)acetyl]amino}benzene-1,4-dicarboxylate
methyl 4-(methoxycarbonyl)-3-(2-(2-naphthyloxy)acetylamino)benzoate
MFCD03380627

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

ZINC01113870 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 638.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.1±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.77
ACD/BCF (pH 5.5): 2491.99
ACD/KOC (pH 5.5): 9393.86
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2491.96
ACD/KOC (pH 7.4): 9393.73
Polar Surface Area: 91 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 300.8±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-012  (Modified Grain method)
    Subcooled liquid VP: 1.08E-009 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):  0.5172
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9834 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.374E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -13.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2507
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4979  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0206  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6835
   Biowin6 (MITI Non-Linear Model):   0.4848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2975
 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):  1.44E-007 Pa (1.08E-009 mm Hg)
  Log Koa (Koawin est  ): 17.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  20.8 
       Octanol/air (Koa) model:  2.31E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.5906 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1677
      Log Koc:  3.224 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.035E-001  L/mol-sec
  Kb Half-Life at pH 8:      26.433  days   
  Kb Half-Life at pH 7:     264.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.738 (BCF = 547.2)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  7.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+012  hours   (6.317E+010 days)
    Half-Life from Model Lake : 1.654E+013  hours   (6.891E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       6.88e-006       1.25         1000       
   Water     10.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  7.06            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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