ChemSpider 2D Image | N-Carbamimidoylindoline-1-carboximidamide | C10H13N5

N-Carbamimidoylindoline-1-carboximidamide

  • Molecular FormulaC10H13N5
  • Average mass203.244 Da
  • Monoisotopic mass203.117096 Da
  • ChemSpider ID2407439

More details:

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

1H-Indole-1-carboximidamide, N-(diaminomethylene)-2,3-dihydro- [ACD/Index Name]
411211-41-1 [RN]
N-(Diaminomethylen)-1-indolincarboximidamid [German] [ACD/IUPAC Name]
N-(Diaminomethylene)-1-indolinecarboximidamide [ACD/IUPAC Name]
N-(Diaminométhylène)-1-indolinecarboximidamide [French] [ACD/IUPAC Name]
N-(Diaminomethylene)indoline-1-carboximidamide
N-Carbamimidoylindoline-1-carboximidamide
3-imino-3-indolinyl-2-azaprop-1-ene-1,1-diamine
AC1MKDBB
AGN-PC-0KPX6S
More...

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

BAS 07100066 [DBID]
ZINC04702737 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 370.4±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 177.8±25.9 °C
    Index of Refraction: 1.721
    Molar Refractivity: 56.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: -0.06
    ACD/LogD (pH 5.5): -1.53
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 12.99
    Polar Surface Area: 91 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 66.2±7.0 dyne/cm
    Molar Volume: 142.4±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-006  (Modified Grain method)
    Subcooled liquid VP: 6.91E-005 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):  4209
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7587e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.72E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.495E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -13.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7055
   Biowin2 (Non-Linear Model)     :   0.6681
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6752  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1044
   Biowin6 (MITI Non-Linear Model):   0.0601
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2126
 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):  0.00921 Pa (6.91E-005 mm Hg)
  Log Koa (Koawin est  ): 14.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000326 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0116 
       Mackay model           :  0.0254 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 228.1231 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.563 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0185 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1473
      Log Koc:  3.168 

 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 = 0.202 (BCF = 1.592)
       log Kow used: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.72E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.572E+011  hours   (3.988E+010 days)
    Half-Life from Model Lake : 1.044E+013  hours   (4.351E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.11e-008       1.13         1000       
   Water     38.5            900          1000       
   Soil      61.4            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.09e+003 hr

    Click to predict properties on the Chemicalize site


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