ChemSpider 2D Image | Ethyl (2,6-dimethyl-4-nitrophenoxy)acetate | C12H15NO5

Ethyl (2,6-dimethyl-4-nitrophenoxy)acetate

  • Molecular FormulaC12H15NO5
  • Average mass253.251 Da
  • Monoisotopic mass253.095016 Da
  • ChemSpider ID4465388

More details:






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

(2,6-Diméthyl-4-nitrophénoxy)acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-(2,6-dimethyl-4-nitrophenoxy)-, ethyl ester [ACD/Index Name]
Ethyl (2,6-dimethyl-4-nitrophenoxy)acetate [ACD/IUPAC Name]
Ethyl-(2,6-dimethyl-4-nitrophenoxy)acetat [German] [ACD/IUPAC Name]
192725-59-0 [RN]
acetic acid, (2,6-dimethyl-4-nitrophenoxy), ethyl ester
acetic acid, (2,6-dimethyl-4-nitrophenoxy)-, ethyl ester
ethyl 2-(2,6-dimethyl-4-nitrophenoxy)acetate
MFCD07658169 [MDL number]

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

A4073/0173530 [DBID]
ZINC04782790 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 379.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 162.0±28.5 °C
Index of Refraction: 1.527
Molar Refractivity: 64.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 68.12
ACD/KOC (pH 5.5): 714.25
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 68.12
ACD/KOC (pH 7.4): 714.25
Polar Surface Area: 81 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 210.8±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000132 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):  24.47
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-008  atm-m3/mole
   Group Method:   3.88E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -5.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4023  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5430  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5087
   Biowin6 (MITI Non-Linear Model):   0.1562
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0099
 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):  0.0176 Pa (0.000132 mm Hg)
  Log Koa (Koawin est  ): 8.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00017 
       Octanol/air (Koa) model:  0.000183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00612 
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.0144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7043 E-12 cm3/molecule-sec
      Half-Life =     2.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.7
      Log Koc:  2.534 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.205E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.908  days   
  Kb Half-Life at pH 7:      19.076  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.624 (BCF = 42.05)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.717E+004  hours   (1132 days)
    Half-Life from Model Lake : 2.965E+005  hours   (1.235E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.87  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.217           54.6         1000       
   Water     13.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.328           8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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