ChemSpider 2D Image | N1-(3-amino-4-chlorophenyl)-2-[2,4-di(tert-pentyl)phenoxy]acetamide | C24H33ClN2O2

N1-(3-amino-4-chlorophenyl)-2-[2,4-di(tert-pentyl)phenoxy]acetamide

  • Molecular FormulaC24H33ClN2O2
  • Average mass416.984 Da
  • Monoisotopic mass416.223053 Da
  • ChemSpider ID2103294

More details:

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

256-704-5 [EINECS]
50671-00-6 [RN]
Acetamide, N-(3-amino-4-chlorophenyl)-2-[2,4-bis(1,1-dimethylpropyl)phenoxy]- [ACD/Index Name]
N-(3-Amino-4-chlorophenyl)-2-[2,4-bis(1,1-dimethylpropyl)phenoxy]acetamide
N-(3-Amino-4-chlorophenyl)-2-[2,4-bis(2-methyl-2-butanyl)phenoxy]acetamide [ACD/IUPAC Name]
N-(3-Amino-4-chlorophényl)-2-[2,4-bis(2-méthyl-2-butanyl)phénoxy]acétamide [French] [ACD/IUPAC Name]
N-(3-Amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]acetamide
N-(3-Amino-4-chlorphenyl)-2-[2,4-bis(2-methyl-2-butanyl)phenoxy]acetamid [German] [ACD/IUPAC Name]
N1-(3-amino-4-chlorophenyl)-2-[2,4-di(tert-pentyl)phenoxy]acetamide
208251-75-6 [RN]
More...

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

ZINC04367893 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 569.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.3±30.1 °C
Index of Refraction: 1.570
Molar Refractivity: 121.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 6.73
ACD/BCF (pH 5.5): 76185.89
ACD/KOC (pH 5.5): 108625.69
ACD/LogD (pH 7.4): 6.73
ACD/BCF (pH 7.4): 76242.21
ACD/KOC (pH 7.4): 108705.98
Polar Surface Area: 64 Å2
Polarizability: 48.3±0.5 10-24cm3
Surface Tension: 41.0±3.0 dyne/cm
Molar Volume: 371.5±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) =  7.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.91E-012  (Modified Grain method)
    Subcooled liquid VP: 1.01E-009 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):  0.001251
       log Kow used: 7.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0013884 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.36  (KowWin est)
  Log Kaw used:  -10.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1071
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3995  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9481  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0228
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8744
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 17.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  2.37E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.5744 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.701E+005
      Log Koc:  5.568 

 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 = 4.321 (BCF = 2.092e+004)
       log Kow used: 7.36 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.054E+009  hours   (8.559E+007 days)
    Half-Life from Model Lake : 2.241E+010  hours   (9.338E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.000656        1.24         1000       
   Water     0.639           4.32e+003    1000       
   Soil      51.4            8.64e+003    1000       
   Sediment  47.9            3.89e+004    0          
     Persistence Time: 1.42e+004 hr

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