ChemSpider 2D Image | 2,4-Pentadienenitrile | C5H5N

2,4-Pentadienenitrile

  • Molecular FormulaC5H5N
  • Average mass79.100 Da
  • Monoisotopic mass79.042198 Da
  • ChemSpider ID66780

More details:

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

1615-70-9 [RN]
2,4-Pentadienenitrile [ACD/Index Name] [ACD/IUPAC Name]
2,4-Pentadiènenitrile [French] [ACD/IUPAC Name]
2,4-Pentadiennitril [German] [ACD/IUPAC Name]
216-566-9 [EINECS]
Penta-2,4-dienenitrile

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

Density: 0.8±0.1 g/cm3
Boiling Point: 136.5±0.0 °C at 760 mmHg
Vapour Pressure: 7.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.4±3.0 kJ/mol
Flash Point: 39.1±11.2 °C
Index of Refraction: 1.447
Molar Refractivity: 24.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.98
ACD/KOC (pH 5.5): 153.87
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.98
ACD/KOC (pH 7.4): 153.87
Polar Surface Area: 24 Å2
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 93.2±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.46  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -60 deg C
    BP  (exp database):  136.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.046e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.5e+004 mg/L ( deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24048 mg/L
    Wat Sol (Exper. database match) =  15000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-004  atm-m3/mole
   Group Method:   6.00E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.423E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -2.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.128
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0169
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9420  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5794
   Biowin6 (MITI Non-Linear Model):   0.6499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4685
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  916 Pa (6.87 mm Hg)
  Log Koa (Koawin est  ): 3.128
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-009 
       Octanol/air (Koa) model:  3.3E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.18E-007 
       Mackay model           :  2.62E-007 
       Octanol/air (Koa) model:  2.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8000 E-12 cm3/molecule-sec
      Half-Life =     0.637 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.640 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.040500 E-17 cm3/molecule-sec
      Half-Life =    28.296 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.23
      Log Koc:  1.451 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  6E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      9.586  hours
    Half-Life from Model Lake :      179.2  hours   (7.465 days)

 Removal In Wastewater Treatment:
    Total removal:               4.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.74  percent
    Total to Air:                3.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.19            14.9         1000       
   Water     45.2            360          1000       
   Soil      51.5            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 277 hr

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