ChemSpider 2D Image | N,N-Bis[5-(4-aminophenoxy)pentyl]benzamide | C29H37N3O3

N,N-Bis[5-(4-aminophenoxy)pentyl]benzamide

  • Molecular FormulaC29H37N3O3
  • Average mass475.622 Da
  • Monoisotopic mass475.283478 Da
  • ChemSpider ID53889

More details:

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

Benzamide, N,N-bis[5-(4-aminophenoxy)pentyl]- [ACD/Index Name]
N,N-Bis[5-(4-aminophenoxy)pentyl]benzamid [German] [ACD/IUPAC Name]
N,N-Bis[5-(4-aminophenoxy)pentyl]benzamide [ACD/IUPAC Name]
N,N-Bis[5-(4-aminophénoxy)pentyl]benzamide [French] [ACD/IUPAC Name]
103161-39-3 [RN]
Benzamide, N,N-bis(5-(p-aminophenoxy)pentyl)-
M & B 3630
N,N-Bis(5-(p-aminophenoxy)pentyl)benzamide

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

BRN 3500573 [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: 699.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.4±3.0 kJ/mol
Flash Point: 376.9±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 142.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 317.14
ACD/KOC (pH 5.5): 1693.15
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 722.91
ACD/KOC (pH 7.4): 3859.39
Polar Surface Area: 91 Å2
Polarizability: 56.6±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 418.1±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) =  5.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-015  (Modified Grain method)
    Subcooled liquid VP: 4.19E-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):  0.03015
       log Kow used: 5.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00064542 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.31  (KowWin est)
  Log Kaw used:  -17.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6557
   Biowin2 (Non-Linear Model)     :   0.8065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7297  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3093  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6939
 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):  5.59E-010 Pa (4.19E-012 mm Hg)
  Log Koa (Koawin est  ): 22.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E+003 
       Octanol/air (Koa) model:  5.08E+009 
   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 = 240.1374 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 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    :  1.628E+006
      Log Koc:  6.212 

 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 = 2.386 (BCF = 243)
       log Kow used: 5.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.298E+015  hours   (2.208E+014 days)
    Half-Life from Model Lake :  5.78E+016  hours   (2.408E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              85.36  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.63  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       1.35e-007       1.07         1000       
   Water     2.33            4.32e+003    1000       
   Soil      75.7            8.64e+003    1000       
   Sediment  22              3.89e+004    0          
     Persistence Time: 1.04e+004 hr

Click to predict properties on the Chemicalize site


Advertisement