ChemSpider 2D Image | 1,1'-(1,3-Propanediyl)bis(1H-benzimidazol-5-amine) | C17H18N6

1,1'-(1,3-Propanediyl)bis(1H-benzimidazol-5-amine)

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID1015157

More details:






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

1,1'-(1,3-Propandiyl)bis(1H-benzimidazol-5-amin) [German] [ACD/IUPAC Name]
1,1'-(1,3-Propanediyl)bis(1H-benzimidazol-5-amine) [ACD/IUPAC Name]
1,1'-(1,3-Propanediyl)bis(1H-benzimidazol-5-amine) [French] [ACD/IUPAC Name]
1H-Benzimidazol-5-amine, 1,1'-(1,3-propanediyl)bis- [ACD/Index Name]

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

Enamine_000603 [DBID]
MLS000056671 [DBID]
SMR000060366 [DBID]
ZINC00972626 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 638.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 340.1±34.3 °C
Index of Refraction: 1.753
Molar Refractivity: 88.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.74
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 4.98
ACD/KOC (pH 7.4): 108.54
Polar Surface Area: 88 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 216.8±7.0 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) =  1.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-012  (Modified Grain method)
    Subcooled liquid VP: 5.84E-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):  21.72
       log Kow used: 1.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.696E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (KowWin est)
  Log Kaw used:  -14.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1342
   Biowin2 (Non-Linear Model)     :   0.0057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2522  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3007
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4050
 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):  7.79E-008 Pa (5.84E-010 mm Hg)
  Log Koa (Koawin est  ): 16.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  2.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7107 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.472E+004
      Log Koc:  4.651 

 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 = 0.747 (BCF = 5.587)
       log Kow used: 1.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   5.6E+012  hours   (2.333E+011 days)
    Half-Life from Model Lake : 6.109E+013  hours   (2.545E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       4.54e-006       1.26         1000       
   Water     25.3            900          1000       
   Soil      74.6            1.8e+003     1000       
   Sediment  0.0857          8.1e+003     0          
     Persistence Time: 1.36e+003 hr




                    

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