ChemSpider 2D Image | MFCD00221936 | C13H15ClN2O4

MFCD00221936

  • Molecular FormulaC13H15ClN2O4
  • Average mass298.722 Da
  • Monoisotopic mass298.072021 Da
  • ChemSpider ID474564

More details:

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

4,4-Dimethyl-3-oxo-pentanoic acid (4-chloro-3-nitro-phenyl)-amide
MFCD00221936
N-(4-Chlor-3-nitrophenyl)-4,4-dimethyl-3-oxopentanamid [German] [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophenyl)-4,4-dimethyl-3-oxopentanamide [ACD/IUPAC Name]
N-(4-Chloro-3-nitrophényl)-4,4-diméthyl-3-oxopentanamide [French] [ACD/IUPAC Name]
Pentanamide, N-(4-chloro-3-nitrophenyl)-4,4-dimethyl-3-oxo- [ACD/Index Name]
208118-39-2 [RN]
Pentanamide, 4,4-dimethyl-3-oxo-N-(4-chloro-3-nitrophenyl)-

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

A0770/0036006 [DBID]
EU-0017450 [DBID]
ZINC00060120 [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: 469.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 238.0±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 75.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 97.00
ACD/KOC (pH 5.5): 919.84
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 94.47
ACD/KOC (pH 7.4): 895.80
Polar Surface Area: 92 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 226.0±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.76E-009  (Modified Grain method)
    Subcooled liquid VP: 5.08E-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):  4.728
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  268.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.114E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1509
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8740  (months      )
   Biowin4 (Primary Survey Model) :   3.1728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0293
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5733
 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):  6.77E-005 Pa (5.08E-007 mm Hg)
  Log Koa (Koawin est  ): 15.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0443 
       Octanol/air (Koa) model:  750 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.615 
       Mackay model           :  0.78 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4333 E-12 cm3/molecule-sec
      Half-Life =     4.396 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.72
      Log Koc:  1.999 

 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 = 2.034 (BCF = 108.1)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.563E+010  hours   (1.485E+009 days)
    Half-Life from Model Lake : 3.887E+011  hours   (1.62E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       4.37e-007       106          1000       
   Water     9.11            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.89            1.3e+004     0          
     Persistence Time: 2.84e+003 hr

Click to predict properties on the Chemicalize site


Advertisement