ChemSpider 2D Image | 4'-TERT-BUTYL-2'-NITROACETANILIDE | C12H16N2O3

4'-TERT-BUTYL-2'-NITROACETANILIDE

  • Molecular FormulaC12H16N2O3
  • Average mass236.267 Da
  • Monoisotopic mass236.116089 Da
  • ChemSpider ID87627

More details:

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

255-023-0 [EINECS]
40655-37-6 [RN]
4'-TERT-BUTYL-2'-NITROACETANILIDE
Acetamide, N-[4-(1,1-dimethylethyl)-2-nitrophenyl]- [ACD/Index Name]
MFCD00058689 [MDL number]
N-(4-tert-butyl-2-nitrophenyl)acetamide
N-[4-(1,1-dimethylethyl)-2-nitrophenyl]acetamide
N-[4-(2-Methyl-2-propanyl)-2-nitrophenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(2-Methyl-2-propanyl)-2-nitrophenyl]acetamide [ACD/IUPAC Name]
N-[4-(2-Méthyl-2-propanyl)-2-nitrophényl]acétamide [French] [ACD/IUPAC Name]
More...

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

BIM-0022183.P001 [DBID]
CBMicro_022124 [DBID]
EU-0066785 [DBID]
NCIOpen2_006579 [DBID]
NSC98373 [DBID]
ZINC03894758 [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: 385.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.4±3.0 kJ/mol
Flash Point: 186.8±25.9 °C
Index of Refraction: 1.565
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.72
ACD/KOC (pH 5.5): 528.48
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.72
ACD/KOC (pH 7.4): 528.48
Polar Surface Area: 75 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 201.0±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) =  0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
    Subcooled liquid VP: 3.6E-012 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):  1202
       log Kow used: 0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  325.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.597E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.06  (KowWin est)
  Log Kaw used:  -18.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.208
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6608
   Biowin2 (Non-Linear Model)     :   0.6474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5574  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1083
 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):  4.8E-010 Pa (3.6E-012 mm Hg)
  Log Koa (Koawin est  ): 18.208
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E+003 
       Octanol/air (Koa) model:  3.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7885 E-12 cm3/molecule-sec
      Half-Life =     2.823 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    33.880 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1371
      Log Koc:  3.137 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.183E+016  hours   (2.16E+015 days)
    Half-Life from Model Lake : 5.654E+017  hours   (2.356E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.48e-008       67.8         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

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