ChemSpider 2D Image | MI9020000 | C7H10N2

MI9020000

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID12070

More details:

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

1,5-Dicyanopentane
211-469-8 [EINECS]
646-20-8 [RN]
Heptandinitril
Heptanedinitrile [ACD/Index Name]
MFCD00001980 [MDL number]
MI9020000
Pentamethylene dicyanide
Pimelonitril [German] [ACD/IUPAC Name]
Pimelonitrile [ACD/IUPAC Name]
More...

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

1742138 [DBID]
80530_FLUKA [DBID]
AI3-28713 [DBID]
BRN 1742138 [DBID]
D79004_ALDRICH [DBID]
NSC 5392 [DBID]
NSC5392 [DBID]
ZINC01680886 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 310.8±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 55.2±3.0 kJ/mol
    Flash Point: 143.4±16.5 °C
    Index of Refraction: 1.437
    Molar Refractivity: 34.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: -0.06
    ACD/LogD (pH 5.5): 0.11
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 27.34
    ACD/LogD (pH 7.4): 0.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 27.34
    Polar Surface Area: 48 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 130.8±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) =  0.84
    Log Kow (Exper. database match) =  0.05
       Exper. Ref:  Tanii,H & Hashimoto,K (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0151  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -31.4 deg C
    BP  (exp database):  155 @ 14 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.851e+004
       log Kow used: 0.05 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18357 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-008  atm-m3/mole
   Group Method:   9.52E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.004E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (exp database)
  Log Kaw used:  -5.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3034
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7644  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7391
   Biowin6 (MITI Non-Linear Model):   0.8340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9660
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 5.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  1.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  1.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1253 E-12 cm3/molecule-sec
      Half-Life =     5.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.392 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.1
      Log Koc:  2.248 

 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: 0.05 (expkow database)

 Volatilization from Water:
    Henry LC:  9.52E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.798E+004  hours   (2832 days)
    Half-Life from Model Lake : 7.417E+005  hours   (3.09E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.217           121          1000       
   Water     38.7            360          1000       
   Soil      61              720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 570 hr

    Click to predict properties on the Chemicalize site


    Advertisement