ChemSpider 2D Image | 4-[[(Aminoiminomethyl)amino]methyl]cyclohexanecarboxylic acid | C9H17N3O2

4-[[(Aminoiminomethyl)amino]methyl]cyclohexanecarboxylic acid

  • Molecular FormulaC9H17N3O2
  • Average mass199.250 Da
  • Monoisotopic mass199.132080 Da
  • ChemSpider ID2957006

More details:

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

4-[[(Aminoiminomethyl)amino]methyl]cyclohexanecarboxylic acid
4-{[(Diaminomethylen)amino]methyl}cyclohexancarbonsäure [German] [ACD/IUPAC Name]
4-{[(Diaminomethylene)amino]methyl}cyclohexanecarboxylic acid [ACD/IUPAC Name]
41651-88-1 [RN]
Acide 4-{[(diaminométhylène)amino]méthyl}cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[[(diaminomethylene)amino]methyl]- [ACD/Index Name]
4-(((Diaminomethylene)amino)methyl)cyclohexanecarboxylic acid
4-(guanidinomethyl)cyclohexanecarboxylic acid
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic Acid
Cyclohexanecarboxylic acid, 4-[[(aminoiminomethyl)amino]methyl]-
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 422.0±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±6.0 kJ/mol
    Flash Point: 209.0±26.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 50.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 5
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -0.01
    ACD/LogD (pH 5.5): -2.40
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.52
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 19.8±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 141.8±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000103 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):  2.022e+004
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.21E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.247E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -13.424  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.284
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7254
   Biowin2 (Non-Linear Model)     :   0.6947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1234  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9458  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4537
   Biowin6 (MITI Non-Linear Model):   0.2738
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6477
 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):  0.0137 Pa (0.000103 mm Hg)
  Log Koa (Koawin est  ): 14.284
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000218 
       Octanol/air (Koa) model:  47.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00783 
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1324 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.328 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0125 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.6
      Log Koc:  2.129 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.21E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.973E+011  hours   (3.739E+010 days)
    Half-Life from Model Lake : 9.789E+012  hours   (4.079E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.11e-008       4.66         1000       
   Water     35.6            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0696          3.24e+003    0          
     Persistence Time: 602 hr

    Click to predict properties on the Chemicalize site


    Advertisement