ChemSpider 2D Image | 2-Amino-6-[(2,5-dichlorophenyl)sulfinyl]benzonitrile | C13H8Cl2N2OS

2-Amino-6-[(2,5-dichlorophenyl)sulfinyl]benzonitrile

  • Molecular FormulaC13H8Cl2N2OS
  • Average mass311.186 Da
  • Monoisotopic mass309.973450 Da
  • ChemSpider ID426395

More details:

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

2-Amino-6-[(2,5-dichlorophenyl)sulfinyl]benzonitrile [ACD/IUPAC Name]
2-Amino-6-[(2,5-dichlorophényl)sulfinyl]benzonitrile [French] [ACD/IUPAC Name]
2-Amino-6-[(2,5-dichlorphenyl)sulfinyl]benzonitril [German] [ACD/IUPAC Name]
6-Amino-2-[(2,5-dichlorophenyl)sulfinyl]benzenecarbonitrile
Benzonitrile, 2-amino-6-[(2,5-dichlorophenyl)sulfinyl]- [ACD/Index Name]
2-Amino-6-(2,5-dichloro-benzenesulfinyl)-benzonitrile
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL292012/

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

AIDS108466 [DBID]
AIDS-108466 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 574.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.0±30.1 °C
Index of Refraction: 1.730
Molar Refractivity: 78.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 71.16
ACD/KOC (pH 5.5): 736.92
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 71.16
ACD/KOC (pH 7.4): 736.93
Polar Surface Area: 86 Å2
Polarizability: 31.0±0.5 10-24cm3
Surface Tension: 88.1±5.0 dyne/cm
Molar Volume: 195.9±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
    Subcooled liquid VP: 1.44E-007 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):  39.13
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8917 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.187E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -12.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3078
   Biowin2 (Non-Linear Model)     :   0.0627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8810  (months      )
   Biowin4 (Primary Survey Model) :   2.8945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2380
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8189
 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):  1.92E-005 Pa (1.44E-007 mm Hg)
  Log Koa (Koawin est  ): 15.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.156 
       Octanol/air (Koa) model:  561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.849 
       Mackay model           :  0.926 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1493 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1075
      Log Koc:  3.031 

 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 = 1.253 (BCF = 17.91)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.784E+011  hours   (1.16E+010 days)
    Half-Life from Model Lake : 3.037E+012  hours   (1.265E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       1.93e-007       4            1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

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