ChemSpider 2D Image | MFCD00158443 | C13H16N2O7

MFCD00158443

  • Molecular FormulaC13H16N2O7
  • Average mass312.275 Da
  • Monoisotopic mass312.095764 Da
  • ChemSpider ID3366819

More details:






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

2-(4-NITROPHENOXY)ETHYL N-(ETHOXYCARBONYLMETHYL)CARBAMATE
Ethyl N-{[2-(4-nitrophenoxy)ethoxy]carbonyl}glycinate [ACD/IUPAC Name]
Ethyl-N-{[2-(4-nitrophenoxy)ethoxy]carbonyl}glycinat [German] [ACD/IUPAC Name]
Glycine, N-[[2-(4-nitrophenoxy)ethoxy]carbonyl]-, ethyl ester [ACD/Index Name]
MFCD00158443
N-{[2-(4-Nitrophénoxy)éthoxy]carbonyl}glycinate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[[2-(4-nitrophenoxy)ethoxy]carbonyl]amino]-, ethyl ester
https://mcule.com/MCULE-3599918039

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

Density: 1.3±0.1 g/cm3
Boiling Point: 490.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 250.3±25.9 °C
Index of Refraction: 1.532
Molar Refractivity: 74.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.15
ACD/KOC (pH 5.5): 207.89
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.14
ACD/KOC (pH 7.4): 207.78
Polar Surface Area: 120 Å2
Polarizability: 29.5±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 240.1±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  77.1
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  307.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.148E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.335
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6795
   Biowin2 (Non-Linear Model)     :   0.9678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7885  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3219
   Biowin6 (MITI Non-Linear Model):   0.0768
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6146
 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):  0.00167 Pa (1.25E-005 mm Hg)
  Log Koa (Koawin est  ): 13.335
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0018 
       Octanol/air (Koa) model:  5.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.061 
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7429 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  306.5
      Log Koc:  2.486 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.323E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.141  days   
  Kb Half-Life at pH 7:     241.411  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.869 (BCF = 7.395)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.344E+009  hours   (3.477E+008 days)
    Half-Life from Model Lake : 9.102E+010  hours   (3.793E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       1.26e-006       11.8         1000       
   Water     22.3            900          1000       
   Soil      77.6            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 1.44e+003 hr




                    

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