ChemSpider 2D Image | 2,3-Dihydro-1H-inden-1-ylidenemalononitrile | C12H8N2

2,3-Dihydro-1H-inden-1-ylidenemalononitrile

  • Molecular FormulaC12H8N2
  • Average mass180.205 Da
  • Monoisotopic mass180.068741 Da
  • ChemSpider ID216524

More details:

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

2-(2,3-dihydro-1h-inden-1-yliden)malononitrile
2-(2,3-Dihydro-1H-inden-1-ylidene)malononitrile
2,3-Dihydro-1H-inden-1-ylidenemalononitrile [ACD/IUPAC Name]
2,3-Dihydro-1H-indén-1-ylidènemalononitrile [French] [ACD/IUPAC Name]
2,3-Dihydro-1H-inden-1-ylidenmalononitril [German] [ACD/IUPAC Name]
2510-01-2 [RN]
Propanedinitrile, 2-(2,3-dihydro-1H-inden-1-ylidene)- [ACD/Index Name]
1-(Dicyanomethylene)indan
2-(2,3-dihydroinden-1-ylidene)propanedinitrile
6947-12-2 [RN]
More...

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

NSC61801 [DBID]
ZINC00079788 [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: 348.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 169.2±17.6 °C
Index of Refraction: 1.621
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.82
ACD/KOC (pH 5.5): 696.90
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.82
ACD/KOC (pH 7.4): 696.90
Polar Surface Area: 48 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 147.2±3.0 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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000112 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):  67.37
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2011.2 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 :   1.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.054E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -6.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.467
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3304
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5613  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3162
   Biowin6 (MITI Non-Linear Model):   0.1657
 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):  0.0149 Pa (0.000112 mm Hg)
  Log Koa (Koawin est  ): 9.467
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000201 
       Octanol/air (Koa) model:  0.000719 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0072 
       Mackay model           :  0.0158 
       Octanol/air (Koa) model:  0.0544 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8416 E-12 cm3/molecule-sec
      Half-Life =     1.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.517 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.034125 E-17 cm3/molecule-sec
      Half-Life =    33.582 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3554
      Log Koc:  3.551 

 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 = 1.686 (BCF = 48.54)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.486E+004  hours   (3119 days)
    Half-Life from Model Lake : 8.167E+005  hours   (3.403E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.073           28           1000       
   Water     13              900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.371           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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