ChemSpider 2D Image | N-(2,3-Dinitro-4-propoxyphenyl)acetamide | C11H13N3O6

N-(2,3-Dinitro-4-propoxyphenyl)acetamide

  • Molecular FormulaC11H13N3O6
  • Average mass283.237 Da
  • Monoisotopic mass283.080444 Da
  • ChemSpider ID3416382

More details:






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

Acetamide, N-(2,3-dinitro-4-propoxyphenyl)- [ACD/Index Name]
N-(2,3-Dinitro-4-propoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(2,3-Dinitro-4-propoxyphenyl)acetamide [ACD/IUPAC Name]
N-(2,3-Dinitro-4-propoxyphényl)acétamide [French] [ACD/IUPAC Name]
342043-27-0 [RN]
AC1N5XEF
AGN-PC-0L774B
MFCD01463322 [MDL number]
MolPort-002-800-339
N-{2,3-bisnitro-4-propoxyphenyl}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-562/12222110 [DBID]
ZINC04127803 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 524.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 270.9±30.1 °C
Index of Refraction: 1.600
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.71
ACD/KOC (pH 5.5): 261.18
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.70
ACD/KOC (pH 7.4): 261.18
Polar Surface Area: 130 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 56.9±3.0 dyne/cm
Molar Volume: 203.2±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-007 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):  134.4
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  100.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.650E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -11.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3447
   Biowin2 (Non-Linear Model)     :   0.2514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1217  (months      )
   Biowin4 (Primary Survey Model) :   3.5049  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0677
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2799
 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):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  2.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6689 E-12 cm3/molecule-sec
      Half-Life =     1.003 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.5
      Log Koc:  2.116 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.804 (BCF = 6.364)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.499E+009  hours   (1.875E+008 days)
    Half-Life from Model Lake : 4.908E+010  hours   (2.045E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       1.02e-005       24.1         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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