ChemSpider 2D Image | [(1-Cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]malononitrile | C16H19N3

[(1-Cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]malononitrile

  • Molecular FormulaC16H19N3
  • Average mass253.342 Da
  • Monoisotopic mass253.157898 Da
  • ChemSpider ID766824

More details:






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

[(1-Cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylen]malononitril [German] [ACD/IUPAC Name]
[(1-Cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]malononitrile [ACD/IUPAC Name]
[(1-Cyclohexyl-2,5-diméthyl-1H-pyrrol-3-yl)méthylène]malononitrile [French] [ACD/IUPAC Name]
2-(1-Cyclohexyl-2,5-dimethyl-1H-pyrrol-3-ylmethylene)-malononitrile
Propanedinitrile, 2-[(1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]- [ACD/Index Name]
[(1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylidene]propanedinitrile
2-[(1-cyclohexyl-2,5-dimethyl-1H-pyrrol-3-yl)methylene]malononitrile
2-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]propanedinitrile
340306-12-9 [RN]

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

BAS 02009169 [DBID]
ZINC00295172 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 429.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.3±27.3 °C
Index of Refraction: 1.581
Molar Refractivity: 78.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.21
ACD/KOC (pH 5.5): 1838.51
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.21
ACD/KOC (pH 7.4): 1838.51
Polar Surface Area: 53 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 235.8±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-007  (Modified Grain method)
    Subcooled liquid VP: 3.56E-006 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):  0.7832
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.41 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 :   1.09E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.534E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -7.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.261
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3503
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2148  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3101
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6370
 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):  0.000475 Pa (3.56E-006 mm Hg)
  Log Koa (Koawin est  ): 12.261
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00632 
       Octanol/air (Koa) model:  0.448 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.186 
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.4969 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.261 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.971E+004
      Log Koc:  4.776 

 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 = 3.084 (BCF = 1213)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.55E+005  hours   (3.562E+004 days)
    Half-Life from Model Lake : 9.327E+006  hours   (3.886E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.00718         1.21         1000       
   Water     9.23            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  17.4            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement