ChemSpider 2D Image | 4H-1,2,4-triazole-3-acetonitrile, 5-(3-chlorophenyl)- | C10H7ClN4

4H-1,2,4-triazole-3-acetonitrile, 5-(3-chlorophenyl)-

  • Molecular FormulaC10H7ClN4
  • Average mass218.642 Da
  • Monoisotopic mass218.035919 Da
  • ChemSpider ID4095404

More details:

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

[3-(3-Chlorophenyl)-1H-1,2,4-triazol-5-yl]acetonitrile [ACD/IUPAC Name]
[3-(3-Chlorophényl)-1H-1,2,4-triazol-5-yl]acétonitrile [French] [ACD/IUPAC Name]
[3-(3-Chlorphenyl)-1H-1,2,4-triazol-5-yl]acetonitril [German] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-acetonitrile, 3-(3-chlorophenyl)- [ACD/Index Name]
4H-1,2,4-triazole-3-acetonitrile, 5-(3-chlorophenyl)-
[5-(3-Chloro-phenyl)-1H-[1,2,4]triazol-3-yl]-acetonitrile
[5-(3-chlorophenyl)-4{H}-1,2,4-triazol-3-yl]acetonitrile
[5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]acetonitrile
2-[5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]ethanenitrile
3-Acetonitrile-5-(3-chlorophenyl)-4H-1,2,4-triazole
More...

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

ZERO/008382 [DBID]
ZINC04344018 [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: 482.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.9±31.5 °C
Index of Refraction: 1.626
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.80
ACD/KOC (pH 5.5): 250.89
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.83
ACD/KOC (pH 7.4): 235.55
Polar Surface Area: 65 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 66.0±3.0 dyne/cm
Molar Volume: 157.6±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) =  1.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.87E-006 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):  1739
       log Kow used: 1.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2797.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.22  (KowWin est)
  Log Kaw used:  -8.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7680
   Biowin2 (Non-Linear Model)     :   0.9264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4270  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1167
   Biowin6 (MITI Non-Linear Model):   0.0318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0448
 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):  0.000383 Pa (2.87E-006 mm Hg)
  Log Koa (Koawin est  ): 10.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00784 
       Octanol/air (Koa) model:  0.00251 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.221 
       Mackay model           :  0.385 
       Octanol/air (Koa) model:  0.167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6603 E-12 cm3/molecule-sec
      Half-Life =     4.021 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    48.247 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6004
      Log Koc:  3.778 

 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 = 0.236 (BCF = 1.724)
       log Kow used: 1.22 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.175E+007  hours   (9.063E+005 days)
    Half-Life from Model Lake : 2.373E+008  hours   (9.887E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.000671        96.5         1000       
   Water     37.8            900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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