ChemSpider 2D Image | BRD9876 | C16H14N2

BRD9876

  • Molecular FormulaC16H14N2
  • Average mass234.296 Da
  • Monoisotopic mass234.115692 Da
  • ChemSpider ID532873

More details:

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

2,3-Naphthalenedicarbonitrile, 6-(1,1-dimethylethyl)- [ACD/Index Name]
32703-82-5 [RN]
6-(1,1-Dimethylethyl)-2,3-naphthalenedicarbonitrile
6-(2-Méthyl-2-propanyl)-2,3-naphtalènedicarbonitrile [French] [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-2,3-naphthalenedicarbonitrile [ACD/IUPAC Name]
6-(2-Methyl-2-propanyl)-2,3-naphthalindicarbonitril [German] [ACD/IUPAC Name]
6-(tert-butyl)naphthalene-2,3-dicarbonitrile
6-tert-Butyl-2,3-naphthalenedicarbonitrile
6-tert-butylnaphthalene-2,3-dicarbonitrile
BRD 9876
More...

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

425265_ALDRICH [DBID]
CCRIS 4693 [DBID]
Maybridge4_000492 [DBID]
UK 49858 | [DBID]
ZINC00056961 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      ATP non-competitive kinesin Eg5 inhibitor Tocris Bioscience 5454
      ATP non-competitive kinesin Eg5 inhibitor. Selectively inhibits microtubule-bound Eg5. Inhibits multiple myeloma cell growth (IC50 = 2.2 ?M). Tocris Bioscience 5454
      ATP non-competitive kinesin Eg5 inhibitor. Selectively inhibits microtubule-bound Eg5. Inhibits multiple myeloma cell growth (IC50 = 2.2 muM). Tocris Bioscience 5454
      ATPase Tocris Bioscience 5454
      ATPases/GTPases Tocris Bioscience 5454
      Cell Biology Tocris Bioscience 5454
      Cytoskeleton and Motor Proteins Tocris Bioscience 5454
      Enzymes Tocris Bioscience 5454
      Kinesin Tocris Bioscience 5454
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 429.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 206.6±19.3 °C
Index of Refraction: 1.603
Molar Refractivity: 72.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1491.07
ACD/KOC (pH 5.5): 6504.11
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1491.07
ACD/KOC (pH 7.4): 6504.11
Polar Surface Area: 48 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 209.5±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) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-006  (Modified Grain method)
    Subcooled liquid VP: 1.84E-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):  4.283
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-007  atm-m3/mole
   Group Method:   5.60E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.069E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -5.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0661
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2259  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2683
   Biowin6 (MITI Non-Linear Model):   0.0622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2140
 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):  0.00245 Pa (1.84E-005 mm Hg)
  Log Koa (Koawin est  ): 9.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00122 
       Octanol/air (Koa) model:  0.0007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0423 
       Mackay model           :  0.0891 
       Octanol/air (Koa) model:  0.053 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3135 E-12 cm3/molecule-sec
      Half-Life =     8.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    97.719 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0657 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.485E+004
      Log Koc:  4.395 

 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 = 2.513 (BCF = 325.7)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   1.6E+004  hours   (666.9 days)
    Half-Life from Model Lake : 1.747E+005  hours   (7280 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       0.327           195          1000       
   Water     11.6            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  4.07            8.1e+003     0          
     Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site


Advertisement