ChemSpider 2D Image | 4-((1H-Indol-1-yl)methyl)benzimidamide | C16H15N3

4-((1H-Indol-1-yl)methyl)benzimidamide

  • Molecular FormulaC16H15N3
  • Average mass249.310 Da
  • Monoisotopic mass249.126602 Da
  • ChemSpider ID118431

More details:

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

4-((1H-Indol-1-yl)methyl)benzimidamide
4-(1H-Indol-1-ylmethyl)benzenecarboximidamide [ACD/IUPAC Name]
4-(1H-Indol-1-ylméthyl)benzènecarboximidamide [French] [ACD/IUPAC Name]
4-(1H-Indol-1-ylmethyl)benzolcarboximidamid [German] [ACD/IUPAC Name]
83783-25-9 [RN]
Benzenecarboximidamide, 4-(1H-indol-1-ylmethyl)- [ACD/Index Name]
1-(4-amidinobenzyl)indole
4-(INDOL-1-YLMETHYL)BENZENECARBOXIMIDAMIDE
4-[(1H-INDOL-1-YL)METHYL]BENZENE-1-CARBOXIMIDAMIDE
4-ABI
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 456.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 229.7±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 76.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.68
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 1.19
ACD/KOC (pH 5.5): 10.63
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 1.19
ACD/KOC (pH 7.4): 10.68
Polar Surface Area: 55 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 209.0±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) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-008  (Modified Grain method)
    Subcooled liquid VP: 2.54E-006 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):  57.41
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.739 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -9.672  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.742
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6289
   Biowin2 (Non-Linear Model)     :   0.3701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6482  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4880  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0031
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1256
 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):  0.000339 Pa (2.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00886 
       Octanol/air (Koa) model:  1.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.242 
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.7465 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.706 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.575E+005
      Log Koc:  5.411 

 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 = 1.661 (BCF = 45.83)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  5.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.778E+008  hours   (7.408E+006 days)
    Half-Life from Model Lake : 1.939E+009  hours   (8.081E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       5.56e-005       1.41         1000       
   Water     12.6            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  0.336           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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