ChemSpider 2D Image | 1,6-HEXANEDIYLBIS(2-AMINOBENZAMIDE) | C20H26N4O2

1,6-HEXANEDIYLBIS(2-AMINOBENZAMIDE)

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID2347208

More details:

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

1,6-HEXANEDIYLBIS(2-AMINOBENZAMIDE)
103956-07-6 [RN]
Benzamide, N,N'-1,6-hexanediylbis[2-amino- [ACD/Index Name]
N,N'-1,6-Hexandiylbis(2-aminobenzamid) [German] [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis(2-aminobenzamide) [ACD/IUPAC Name]
N,N'-1,6-Hexanediylbis(2-aminobenzamide) [French] [ACD/IUPAC Name]
(2-aminophenyl)-N-{6-[(2-aminophenyl)carbonylamino]hexyl}carboxamide
2-amino-N-[6-[(2-aminobenzoyl)amino]hexyl]benzamide
2-amino-N-[6-[(2-aminophenyl)carbonylamino]hexyl]benzamide
2-amino-N-[6-[[(2-aminophenyl)-oxomethyl]amino]hexyl]benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QV3X51K2W9 [DBID]
BAS 00113439 [DBID]
UNII:QV3X51K2W9 [DBID]
UNII-QV3X51K2W9 [DBID]
ZINC03013816 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 655.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.5±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 104.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 2.61
ACD/LogD (pH 5.5): 2.35
ACD/BCF (pH 5.5): 35.89
ACD/KOC (pH 5.5): 451.44
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 35.89
ACD/KOC (pH 7.4): 451.54
Polar Surface Area: 110 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 301.6±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  641.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.77E-015  (Modified Grain method)
    Subcooled liquid VP: 6.15E-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):  6.776
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.725E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -16.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5316
   Biowin2 (Non-Linear Model)     :   0.3879
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0375  (months      )
   Biowin4 (Primary Survey Model) :   3.5304  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0422
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4628
 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):  8.2E-010 Pa (6.15E-012 mm Hg)
  Log Koa (Koawin est  ): 20.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E+003 
       Octanol/air (Koa) model:  6.31E+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 = 222.3317 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.577 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    :  7825
      Log Koc:  3.893 

 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 = 1.946 (BCF = 88.22)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.207E+015  hours   (1.753E+014 days)
    Half-Life from Model Lake :  4.59E+016  hours   (1.912E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       3.64e-007       1.15         1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr

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