ChemSpider 2D Image | CCG 2046 | C11H10N4

CCG 2046

  • Molecular FormulaC11H10N4
  • Average mass198.224 Da
  • Monoisotopic mass198.090546 Da
  • ChemSpider ID231645

More details:

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

1,1,2,2-Cyclopropanetetracarbonitrile, 3-methyl-3-propyl- [ACD/Index Name]
13017-69-1 [RN]
3-Methyl-3-propyl-1,1,2,2-cyclopropanetetracarbonitrile [ACD/IUPAC Name]
3-Méthyl-3-propyl-1,1,2,2-cyclopropanetétracarbonitrile [French] [ACD/IUPAC Name]
3-Methyl-3-propyl-1,1,2,2-cyclopropantetracarbonitril [German] [ACD/IUPAC Name]
3-methyl-3-propylcyclopropane-1,1,2,2-tetracarbonitrile
CCG 2046
[13017-69-1] [RN]
1,1,2,2-tetracyano-3-methyl-3-propylcyclopropane
130432-93-8 [RN]
More...

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

GSI-953 [DBID]
NSC98338 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Cell Biology Tocris Bioscience 2974
      G Protein (Heterotrimeric) Tocris Bioscience 2974
      Inhibitor of regulator of G-protein signaling 4 (RGS4) Tocris Bioscience 2974
      Inhibitor of regulator of G-protein signaling 4 (RGS4). Reduces the RGS4-G?o protein-protein interaction signal. Tocris Bioscience 2974
      Inhibitor of regulator of G-protein signaling 4 (RGS4). Reduces the RGS4-Galphao protein-protein interaction signal. Tocris Bioscience 2974
      Signal Transduction Tocris Bioscience 2974

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

Density: 1.2±0.1 g/cm3
Boiling Point: 467.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 240.1±22.6 °C
Index of Refraction: 1.515
Molar Refractivity: 50.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.58
ACD/KOC (pH 5.5): 119.12
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.58
ACD/KOC (pH 7.4): 119.12
Polar Surface Area: 95 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 168.2±5.0 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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  7.343
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23691 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -12.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3294
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7952  (months      )
   Biowin4 (Primary Survey Model) :   2.8406  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7115
   Biowin6 (MITI Non-Linear Model):   0.4585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2738
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 16.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  1.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.8964 E-12 cm3/molecule-sec
      Half-Life =     3.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.314 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4483
      Log Koc:  3.652 

 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 = 2.473 (BCF = 297.2)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  5.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.564E+011  hours   (6.517E+009 days)
    Half-Life from Model Lake : 1.706E+012  hours   (7.11E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       2.63e-008       88.6         1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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