ChemSpider 2D Image | Cyclopentanecarboximidamide | C6H12N2

Cyclopentanecarboximidamide

  • Molecular FormulaC6H12N2
  • Average mass112.173 Da
  • Monoisotopic mass112.100044 Da
  • ChemSpider ID3651701

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

Cyclopentancarboximidamid [German] [ACD/IUPAC Name]
Cyclopentanecarboximidamide [ACD/Index Name] [ACD/IUPAC Name]
Cyclopentanecarboximidamide [French] [ACD/Index Name] [ACD/IUPAC Name]
3-amidinocyclopentyl
81303-69-7 [RN]
AC1NAIZN
AGN-PC-0LBDHM
CHEMBL1229853
Cyclopentanecarboximidamide (9CI)
CYCLOPENTANECARBOXIMIDAMIDE|CYCLOPENTANECARBOXIMIDAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

273 [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: 182.1±23.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 41.8±3.0 kJ/mol
    Flash Point: 64.0±22.6 °C
    Index of Refraction: 1.586
    Molar Refractivity: 31.5±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): -1.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.72
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 50 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 93.8±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) =  -0.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.238  (Modified Grain method)
    Subcooled liquid VP: 0.247 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):  4.572e+005
       log Kow used: -0.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22973 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.684E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.74  (KowWin est)
  Log Kaw used:  -4.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6941
   Biowin2 (Non-Linear Model)     :   0.8047
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9513  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6859  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4698
   Biowin6 (MITI Non-Linear Model):   0.5260
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  32.9 Pa (0.247 mm Hg)
  Log Koa (Koawin est  ): 4.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.11E-008 
       Octanol/air (Koa) model:  2.65E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.29E-006 
       Mackay model           :  7.29E-006 
       Octanol/air (Koa) model:  2.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9279 E-12 cm3/molecule-sec
      Half-Life =     0.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  332.9
      Log Koc:  2.522 

 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: -0.74 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1503  hours   (62.61 days)
    Half-Life from Model Lake : 1.648E+004  hours   (686.7 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.14            9.53         1000       
   Water     47.1            360          1000       
   Soil      51.7            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 355 hr

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