ChemSpider 2D Image | (2R)-2-(4-Iodophenyl)-1,1,2-ethanetricarbonitrile | C11H6IN3

(2R)-2-(4-Iodophenyl)-1,1,2-ethanetricarbonitrile

  • Molecular FormulaC11H6IN3
  • Average mass307.090 Da
  • Monoisotopic mass306.960632 Da
  • ChemSpider ID552882

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-2-(4-Iodophenyl)-1,1,2-ethanetricarbonitrile [ACD/IUPAC Name]
(2R)-2-(4-Iodophényl)-1,1,2-éthanetricarbonitrile [French] [ACD/IUPAC Name]
(2R)-2-(4-Iodphenyl)-1,1,2-ethantricarbonitril [German] [ACD/IUPAC Name]
1,1,2-Ethanetricarbonitrile, 2-(4-iodophenyl)-, (2R)- [ACD/Index Name]
1,1,2-Ethanetricarbonitrile, 2-(4-iodophenyl)- [ACD/Index Name]
2-(4-Iodophenyl)ethane-1,1,2-tricarbonitrile
2-Cyano-3-(4-iodo-phenyl)-succinonitrile

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

Density: 1.8±0.1 g/cm3
Boiling Point: 480.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 244.1±28.7 °C
Index of Refraction: 1.630
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.61
ACD/BCF (pH 5.5): 56.68
ACD/KOC (pH 5.5): 626.19
ACD/LogD (pH 7.4): 2.61
ACD/BCF (pH 7.4): 56.68
ACD/KOC (pH 7.4): 626.19
Polar Surface Area: 71 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 175.1±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-007  (Modified Grain method)
    Subcooled liquid VP: 2.83E-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):  26.51
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1854.6 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 :   1.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.042E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -11.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7637
   Biowin2 (Non-Linear Model)     :   0.9293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2285  (months      )
   Biowin4 (Primary Survey Model) :   3.0820  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3981
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3216
 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):  0.000377 Pa (2.83E-006 mm Hg)
  Log Koa (Koawin est  ): 14.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00795 
       Octanol/air (Koa) model:  26.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.223 
       Mackay model           :  0.389 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0866 E-12 cm3/molecule-sec
      Half-Life =     5.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.306 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5518
      Log Koc:  3.742 

 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 = 1.427 (BCF = 26.74)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.832E+009  hours   (3.263E+008 days)
    Half-Life from Model Lake : 8.544E+010  hours   (3.56E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       9.43e-007       123          1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.177           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

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