ChemSpider 2D Image | (2,4-Dichlorophenoxy)acetonitrile | C8H5Cl2NO

(2,4-Dichlorophenoxy)acetonitrile

  • Molecular FormulaC8H5Cl2NO
  • Average mass202.037 Da
  • Monoisotopic mass200.974823 Da
  • ChemSpider ID215056

More details:

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

(2,4-Dichlorophenoxy)acetonitrile [ACD/IUPAC Name]
(2,4-Dichlorophénoxy)acétonitrile [French] [ACD/IUPAC Name]
(2,4-dichlorophenoxy)acetonitrile|2,4-DICHLOROPHENOXYACETONITRILE
(2,4-Dichlorphenoxy)acetonitril [German] [ACD/IUPAC Name]
2-(2,4-DICHLOROPHENOXY)ACETONITRILE
3956-63-6 [RN]
Acetonitrile, 2-(2,4-dichlorophenoxy)- [ACD/Index Name]
MFCD00019826 [MDL number]
(2,4-Dichloro-phenoxy)-acetonitrile
[3956-63-6] [RN]
More...

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

Maybridge1_008339 [DBID]
NSC58070 [DBID]
ZINC01688887 [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: 311.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 142.4±23.7 °C
Index of Refraction: 1.555
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.89
ACD/KOC (pH 5.5): 1102.34
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.89
ACD/KOC (pH 7.4): 1102.34
Polar Surface Area: 33 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 46.2±3.0 dyne/cm
Molar Volume: 147.2±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00062  (Modified Grain method)
    Subcooled liquid VP: 0.0019 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):  213.2
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.731E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -1.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7254
   Biowin2 (Non-Linear Model)     :   0.9526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1990  (months      )
   Biowin4 (Primary Survey Model) :   3.2375  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4644
   Biowin6 (MITI Non-Linear Model):   0.1980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0507
 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):  0.253 Pa (0.0019 mm Hg)
  Log Koa (Koawin est  ): 4.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000428 
       Mackay model           :  0.000946 
       Octanol/air (Koa) model:  2.4E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9157 E-12 cm3/molecule-sec
      Half-Life =     3.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.3
      Log Koc:  2.308 

 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 = 1.136 (BCF = 13.69)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00048 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.184  hours
    Half-Life from Model Lake :      153.9  hours   (6.413 days)

 Removal In Wastewater Treatment:
    Total removal:              19.80  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.36  percent
    Total to Air:               17.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.98            88           1000       
   Water     25.1            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.173           1.3e+004     0          
     Persistence Time: 468 hr

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