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Search term: MF = 'C_{29}H_{22}N_{2}'
ChemSpider 2D Image | 3-[2,5-Dimethyl-1-(2-naphthyl)-1H-pyrrol-3-yl]-2-(2-naphthyl)acrylonitrile | C29H22N2

3-[2,5-Dimethyl-1-(2-naphthyl)-1H-pyrrol-3-yl]-2-(2-naphthyl)acrylonitrile

  • Molecular FormulaC29H22N2
  • Average mass398.498 Da
  • Monoisotopic mass398.178314 Da
  • ChemSpider ID3168086

More details:

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

2-Naphthaleneacetonitrile, α-[[2,5-dimethyl-1-(2-naphthalenyl)-1H-pyrrol-3-yl]methylene]- [ACD/Index Name]
3-[2,5-Dimethyl-1-(2-naphthyl)-1H-pyrrol-3-yl]-2-(2-naphthyl)acrylonitril [German] [ACD/IUPAC Name]
3-[2,5-Dimethyl-1-(2-naphthyl)-1H-pyrrol-3-yl]-2-(2-naphthyl)acrylonitrile [ACD/IUPAC Name]
3-[2,5-Diméthyl-1-(2-naphtyl)-1H-pyrrol-3-yl]-2-(2-naphtyl)acrylonitrile [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 610.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.7±3.0 kJ/mol
Flash Point: 323.2±28.2 °C
Index of Refraction: 1.630
Molar Refractivity: 129.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.73
ACD/LogD (pH 5.5): 7.95
ACD/BCF (pH 5.5): 652769.31
ACD/KOC (pH 5.5): 505563.16
ACD/LogD (pH 7.4): 7.95
ACD/BCF (pH 7.4): 652769.31
ACD/KOC (pH 7.4): 505563.16
Polar Surface Area: 29 Å2
Polarizability: 51.1±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 362.3±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) =  7.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-013  (Modified Grain method)
    Subcooled liquid VP: 7.69E-011 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):  3.512e-005
       log Kow used: 7.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1888e-005 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 :   1.96E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.180E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.70  (KowWin est)
  Log Kaw used:  -12.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9742
   Biowin2 (Non-Linear Model)     :   0.9588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0864  (months      )
   Biowin4 (Primary Survey Model) :   3.0705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1894
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4124
 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):  1.03E-008 Pa (7.69E-011 mm Hg)
  Log Koa (Koawin est  ): 19.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  293 
       Octanol/air (Koa) model:  1.53E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 272.0078 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.312 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.887E+007
      Log Koc:  7.949 

 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 = 3.853 (BCF = 7123)
       log Kow used: 7.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.963E+010  hours   (2.485E+009 days)
    Half-Life from Model Lake : 6.505E+011  hours   (2.711E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.000801        0.905        1000       
   Water     1.2             1.44e+003    1000       
   Soil      41.2            2.88e+003    1000       
   Sediment  57.6            1.3e+004     0          
     Persistence Time: 6.04e+003 hr

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