Found 868 results

Search term: MF = 'C_{12}H_{8}Cl_{2}N_{2}O'
ChemSpider 2D Image | 2-(3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl)acetonitrile | C12H8Cl2N2O

2-(3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl)acetonitrile

  • Molecular FormulaC12H8Cl2N2O
  • Average mass267.111 Da
  • Monoisotopic mass266.001373 Da
  • ChemSpider ID470982

More details:

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

[3-(2,6-Dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]acetonitrile [ACD/IUPAC Name]
[3-(2,6-Dichlorophényl)-5-méthyl-1,2-oxazol-4-yl]acétonitrile [French] [ACD/IUPAC Name]
[3-(2,6-Dichlorphenyl)-5-methyl-1,2-oxazol-4-yl]acetonitril [German] [ACD/IUPAC Name]
2-(3-(2,6-Dichlorophenyl)-5-methylisoxazol-4-yl)acetonitrile
2-[3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl]acetonitrile
4-Isoxazoleacetonitrile, 3-(2,6-dichlorophenyl)-5-methyl- [ACD/Index Name]
519056-44-1 [RN]
Acetonitrile, 2-[3-(2,6-dichlorophenyl)-5-methyl-4-isoxazolyl]-
[3-(2,6-Dichlorophenyl)-5-methyl-4-isoxazolyl]acetonitrile
[519056-44-1] [RN]
More...

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

Maybridge3_000818 [DBID]
ZINC00139524 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 413.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.6±3.0 kJ/mol
Flash Point: 203.6±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 65.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 228.84
ACD/KOC (pH 5.5): 1700.42
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 228.84
ACD/KOC (pH 7.4): 1700.42
Polar Surface Area: 50 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 197.1±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.04E-007  (Modified Grain method)
    Subcooled liquid VP: 1.56E-005 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):  13.27
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.394E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -7.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.686
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6172
   Biowin2 (Non-Linear Model)     :   0.6001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0384  (months      )
   Biowin4 (Primary Survey Model) :   2.9979  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0119
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6339
 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):  0.00208 Pa (1.56E-005 mm Hg)
  Log Koa (Koawin est  ): 10.686
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00144 
       Octanol/air (Koa) model:  0.0119 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0495 
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.488 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1028 E-12 cm3/molecule-sec
      Half-Life =     1.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0765 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.71E+004
      Log Koc:  4.233 

 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 = 1.906 (BCF = 80.51)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.908E+005  hours   (3.295E+004 days)
    Half-Life from Model Lake : 8.627E+006  hours   (3.595E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.00617         25.4         1000       
   Water     9.5             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.604           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

Click to predict properties on the Chemicalize site


Advertisement