ChemSpider 2D Image | N,N'-(2,2-Dimethyl-1,3-propanediyl)bis(3-phenylpropanamide) | C23H30N2O2

N,N'-(2,2-Dimethyl-1,3-propanediyl)bis(3-phenylpropanamide)

  • Molecular FormulaC23H30N2O2
  • Average mass366.496 Da
  • Monoisotopic mass366.230713 Da
  • ChemSpider ID4223472

More details:






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

Benzenepropanamide, N,N'-(2,2-dimethyl-1,3-propanediyl)bis- [ACD/Index Name]
N,N'-(2,2-Dimethyl-1,3-propandiyl)bis(3-phenylpropanamid) [German] [ACD/IUPAC Name]
N,N'-(2,2-Dimethyl-1,3-propanediyl)bis(3-phenylpropanamide) [ACD/IUPAC Name]
N,N'-(2,2-Diméthyl-1,3-propanediyl)bis(3-phénylpropanamide) [French] [ACD/IUPAC Name]
548443-08-9 [RN]
AC1NNK7P
AKOS003888288
F1905-6455
MFCD03402264
N,N'-(2,2-dimethylpropane-1,3-diyl)bis(3-phenylpropanamide)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 628.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.0±3.0 kJ/mol
Flash Point: 201.2±31.7 °C
Index of Refraction: 1.549
Molar Refractivity: 109.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 258.16
ACD/KOC (pH 5.5): 1853.67
ACD/LogD (pH 7.4): 3.48
ACD/BCF (pH 7.4): 258.16
ACD/KOC (pH 7.4): 1853.68
Polar Surface Area: 58 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 343.4±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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.3E-013  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  1.793
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2349 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.501E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -10.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.753
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1750
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9630  (months      )
   Biowin4 (Primary Survey Model) :   3.4491  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1119
   Biowin6 (MITI Non-Linear Model):   0.0401
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4506
 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):  3.43E-008 Pa (2.57E-010 mm Hg)
  Log Koa (Koawin est  ): 14.753
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  87.5 
       Octanol/air (Koa) model:  139 
   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 =  39.4535 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.253 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    :  4.318E+005
      Log Koc:  5.635 

 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 = 2.400 (BCF = 251.3)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.421E+009  hours   (1.009E+008 days)
    Half-Life from Model Lake : 2.641E+010  hours   (1.1E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.0113          6.51         1000       
   Water     8.78            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  2.83            1.3e+004     0          
     Persistence Time: 2.79e+003 hr




                    

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