ChemSpider 2D Image | 3,5-Dichlorobenzonitrile | C7H3Cl2N

3,5-Dichlorobenzonitrile

  • Molecular FormulaC7H3Cl2N
  • Average mass172.011 Da
  • Monoisotopic mass170.964249 Da
  • ChemSpider ID73125

More details:






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

229-495-3 [EINECS]
3,5-Dichlorbenzolcarbonitril
3,5-Dichlorbenzonitril [German] [ACD/IUPAC Name]
3,5-Dichlorobenzonitrile [ACD/IUPAC Name]
3,5-Dichlorobenzonitrile [French] [ACD/IUPAC Name]
6575-00-4 [RN]
Benzonitrile, 3,5-dichloro- [ACD/Index Name]
MFCD00001800 [MDL number]
"3,5-DICHLOROBENZONITRILE"|"3,5-DICHLOROBENZONITRILE"
[6575-00-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

139394_ALDRICH [DBID]
AI3-34463 [DBID]
NSC109596 [DBID]
ZINC00159427 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 223.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.0±3.0 kJ/mol
Flash Point: 85.8±16.0 °C
Index of Refraction: 1.584
Molar Refractivity: 41.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.15
ACD/KOC (pH 5.5): 1116.53
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.15
ACD/KOC (pH 7.4): 1116.53
Polar Surface Area: 24 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 51.0±5.0 dyne/cm
Molar Volume: 122.5±5.0 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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0133  (Modified Grain method)
    Subcooled liquid VP: 0.0238 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):  125.4
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35.996 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-005  atm-m3/mole
   Group Method:   3.22E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.400E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -2.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6078
   Biowin2 (Non-Linear Model)     :   0.7648
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3091
   Biowin6 (MITI Non-Linear Model):   0.0924
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2548
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 5.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  1.42E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  1.14E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1263 E-12 cm3/molecule-sec
      Half-Life =    84.684 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.4
      Log Koc:  2.411 

 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 = 1.478 (BCF = 30.08)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  3.22E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      25.19  hours   (1.049 days)
    Half-Life from Model Lake :      384.7  hours   (16.03 days)

 Removal In Wastewater Treatment:
    Total removal:               6.11  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.32  percent
    Total to Air:                1.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.82            2.03e+003    1000       
   Water     18.7            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.295           8.1e+003     0          
     Persistence Time: 977 hr




                    

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