ChemSpider 2D Image | N,N'-[(3-Phenoxyphenyl)methylene]bis(3-methylbutanamide) | C23H30N2O3

N,N'-[(3-Phenoxyphenyl)methylene]bis(3-methylbutanamide)

  • Molecular FormulaC23H30N2O3
  • Average mass382.496 Da
  • Monoisotopic mass382.225647 Da
  • ChemSpider ID1283690

More details:






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

Butanamide, N,N'-[(3-phenoxyphenyl)methylene]bis[3-methyl- [ACD/Index Name]
N,N'-[(3-Phenoxyphenyl)methylen]bis(3-methylbutanamid) [German] [ACD/IUPAC Name]
N,N'-[(3-Phenoxyphenyl)methylene]bis(3-methylbutanamide) [ACD/IUPAC Name]
N,N'-[(3-Phénoxyphényl)méthylène]bis(3-méthylbutanamide) [French] [ACD/IUPAC Name]
3-methyl-N-[(3-methylbutanoylamino)(3-phenoxyphenyl)methyl]butanamide

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

AE-641/40794065 [DBID]
ZINC01792827 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 611.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 323.6±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 453.80
ACD/KOC (pH 5.5): 2775.80
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 453.80
ACD/KOC (pH 7.4): 2775.80
Polar Surface Area: 67 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 354.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-013  (Modified Grain method)
    Subcooled liquid VP: 2.19E-010 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):  0.8942
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.324 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.311E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -8.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2457
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2094  (months      )
   Biowin4 (Primary Survey Model) :   3.7887  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0860
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3273
 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):  2.92E-008 Pa (2.19E-010 mm Hg)
  Log Koa (Koawin est  ): 13.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  103 
       Octanol/air (Koa) model:  2.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.7296 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.651 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    :  1.574E+005
      Log Koc:  5.197 

 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 = 2.584 (BCF = 384)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.884E+007  hours   (1.202E+006 days)
    Half-Life from Model Lake : 3.147E+008  hours   (1.311E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.0672          3.3          1000       
   Water     11.7            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  6.71            1.3e+004     0          
     Persistence Time: 1.92e+003 hr




                    

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