ChemSpider 2D Image | MFCD00186054 | C27H38N2O5

MFCD00186054

  • Molecular FormulaC27H38N2O5
  • Average mass470.601 Da
  • Monoisotopic mass470.278076 Da
  • ChemSpider ID4171972

More details:






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

4-(2,4-DI-TERT-PENTYLPHENOXY)-4'-METHOXY-3'-NITROBUTYRANILIDE
4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N-(4-methoxy-3-nitrophenyl)butanamid [German] [ACD/IUPAC Name]
4-[2,4-Bis(2-methyl-2-butanyl)phenoxy]-N-(4-methoxy-3-nitrophenyl)butanamide [ACD/IUPAC Name]
4-[2,4-Bis(2-méthyl-2-butanyl)phénoxy]-N-(4-méthoxy-3-nitrophényl)butanamide [French] [ACD/IUPAC Name]
Butanamide, 4-[2,4-bis(1,1-dimethylpropyl)phenoxy]-N-(4-methoxy-3-nitrophenyl)- [ACD/Index Name]
MFCD00186054
4-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(4-methoxy-3-nitrophenyl)butanamide
https://mcule.com/MCULE-3266333450

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

Density: 1.1±0.1 g/cm3
Boiling Point: 621.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 329.4±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 135.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 8.04
ACD/LogD (pH 5.5): 7.14
ACD/BCF (pH 5.5): 158575.41
ACD/KOC (pH 5.5): 183613.89
ACD/LogD (pH 7.4): 7.14
ACD/BCF (pH 7.4): 158575.58
ACD/KOC (pH 7.4): 183614.09
Polar Surface Area: 93 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 39.8±3.0 dyne/cm
Molar Volume: 426.2±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) =  8.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-013  (Modified Grain method)
    Subcooled liquid VP: 8.56E-011 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):  1.54e-005
       log Kow used: 8.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.531e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.771E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.74  (KowWin est)
  Log Kaw used:  -11.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3246
   Biowin2 (Non-Linear Model)     :   0.0801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3949  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1132  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0761
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2579
 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):  1.14E-008 Pa (8.56E-011 mm Hg)
  Log Koa (Koawin est  ): 20.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  263 
       Octanol/air (Koa) model:  2.56E+007 
   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 =  57.1039 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.248 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    :  3.94E+005
      Log Koc:  5.595 

 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 = 2.425 (BCF = 265.8)
       log Kow used: 8.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.846E+009  hours   (4.102E+008 days)
    Half-Life from Model Lake : 1.074E+011  hours   (4.475E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00188         4.5          1000       
   Water     0.603           4.32e+003    1000       
   Soil      51.3            8.64e+003    1000       
   Sediment  48.1            3.89e+004    0          
     Persistence Time: 1.44e+004 hr




                    

Click to predict properties on the Chemicalize site






Advertisement