ChemSpider 2D Image | 4-[(2-Methoxy-5-nitrophenyl)carbamoyl]phenyl acetate | C16H14N2O6

4-[(2-Methoxy-5-nitrophenyl)carbamoyl]phenyl acetate

  • Molecular FormulaC16H14N2O6
  • Average mass330.292 Da
  • Monoisotopic mass330.085175 Da
  • ChemSpider ID3610920

More details:

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

4-[(2-Methoxy-5-nitrophenyl)carbamoyl]phenyl acetate [ACD/IUPAC Name]
4-[(2-Methoxy-5-nitrophenyl)carbamoyl]phenyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-[(2-méthoxy-5-nitrophényl)carbamoyl]phényle [French] [ACD/IUPAC Name]
Benzamide, 4-(acetyloxy)-N-(2-methoxy-5-nitrophenyl)- [ACD/Index Name]
[4-[(2-methoxy-5-nitrophenyl)carbamoyl]phenyl] acetate
180136-46-3 [RN]
4-((2-methoxy-5-nitrophenyl)carbamoyl)phenyl acetate
4-[(2-methoxy-5-nitroanilino)carbonyl]phenyl acetate
4-{[(2-methoxy-5-nitrophenyl)amino]carbonyl}phenyl acetate
Acetic acid 4-(2-methoxy-5-nitro-phenylcarbamoyl)-phenyl ester
More...

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

ZINC04676594 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 435.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 217.1±28.7 °C
    Index of Refraction: 1.624
    Molar Refractivity: 85.4±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 69.28
    ACD/KOC (pH 5.5): 722.96
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 69.28
    ACD/KOC (pH 7.4): 722.92
    Polar Surface Area: 110 Å2
    Polarizability: 33.9±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 241.8±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) =  2.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  507.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-010  (Modified Grain method)
    Subcooled liquid VP: 1.8E-008 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):  32.62
       log Kow used: 2.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.716 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-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (KowWin est)
  Log Kaw used:  -12.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8015
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3275  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7743  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2659
   Biowin6 (MITI Non-Linear Model):   0.0203
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4231
 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):  2.4E-006 Pa (1.8E-008 mm Hg)
  Log Koa (Koawin est  ): 15.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25 
       Octanol/air (Koa) model:  392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1108 E-12 cm3/molecule-sec
      Half-Life =     2.602 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.223 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  133.3
      Log Koc:  2.125 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.250E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.887  days   
  Kb Half-Life at pH 7:      18.875  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.109 (BCF = 12.87)
       log Kow used: 2.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.102E+011  hours   (1.293E+010 days)
    Half-Life from Model Lake : 3.384E+012  hours   (1.41E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       2.09e-006       62.4         1000       
   Water     17.7            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement