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ChemSpider 2D Image | MFCD01180612 | C19H22N2O4

MFCD01180612

  • Molecular FormulaC19H22N2O4
  • Average mass342.389 Da
  • Monoisotopic mass342.157959 Da
  • ChemSpider ID633937

More details:

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

2-(2-tert-butylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
2-(2-tert-Butyl-phenoxy)-N-(2-methyl-5-nitro-phenyl)-acetamide
Acetamide, 2-[2-(1,1-dimethylethyl)phenoxy]-N-(2-methyl-5-nitrophenyl)- [ACD/Index Name]
MFCD01180612
N-(2-Methyl-5-nitrophenyl)-2-[2-(2-methyl-2-propanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N-(2-Methyl-5-nitrophenyl)-2-[2-(2-methyl-2-propanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(2-Méthyl-5-nitrophényl)-2-[2-(2-méthyl-2-propanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
2-[2-(tert-butyl)phenoxy]-N-(2-methyl-5-nitrophenyl)acetamide
304893-00-3 [RN]

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

BAS 00836763 [DBID]
EU-0070045 [DBID]
ZINC00133669 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 531.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.7±3.0 kJ/mol
Flash Point: 275.1±30.1 °C
Index of Refraction: 1.591
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.65
ACD/BCF (pH 5.5): 2006.65
ACD/KOC (pH 5.5): 8044.63
ACD/LogD (pH 7.4): 4.65
ACD/BCF (pH 7.4): 2006.64
ACD/KOC (pH 7.4): 8044.56
Polar Surface Area: 84 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 285.7±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) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.14E-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):  0.09074
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23562 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -10.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4923
   Biowin2 (Non-Linear Model)     :   0.3616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8736  (months      )
   Biowin4 (Primary Survey Model) :   3.3059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0450
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3546
 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):  2.85E-006 Pa (2.14E-008 mm Hg)
  Log Koa (Koawin est  ): 15.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05 
       Octanol/air (Koa) model:  513 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0385 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9357
      Log Koc:  3.971 

 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 = 3.348 (BCF = 2231)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.086E+008  hours   (2.119E+007 days)
    Half-Life from Model Lake : 5.549E+009  hours   (2.312E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  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       0.000445        8.01         1000       
   Water     5.08            1.44e+003    1000       
   Soil      67.9            2.88e+003    1000       
   Sediment  27              1.3e+004     0          
     Persistence Time: 3.86e+003 hr

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