ChemSpider 2D Image | N-(4-Chlorobenzyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine | C13H11ClN4O

N-(4-Chlorobenzyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine

  • Molecular FormulaC13H11ClN4O
  • Average mass274.706 Da
  • Monoisotopic mass274.062134 Da
  • ChemSpider ID17525795

More details:






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

1H-1,2,4-Triazol-3-amine, N-[(4-chlorophenyl)methyl]-5-(2-furanyl)- [ACD/Index Name]
1H-1,2,4-triazol-5-amine, N-[(4-chlorophenyl)methyl]-3-(2-furanyl)-
N-(4-Chlorbenzyl)-5-(2-furyl)-1H-1,2,4-triazol-3-amin [German] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-3-(2-furyl)-1H-1,2,4-triazol-5-amine
N-(4-Chlorobenzyl)-5-(2-furyl)-1H-1,2,4-triazol-3-amine [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-5-(2-furyl)-1H-1,2,4-triazol-3-amine [French] [ACD/IUPAC Name]
N-(4-Chlorobenzyl)-5-(Furan-2-Yl)-1h-1,2,4-Triazol-3-Amine
7SB
N-(4-chlorobenzyl)-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine
N-[(4-chlorophenyl)methyl]-3-(furan-2-yl)-1H-1,2,4-triazol-5-amine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.3±31.5 °C
Index of Refraction: 1.672
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 188.78
ACD/KOC (pH 5.5): 1478.09
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.22
ACD/KOC (pH 7.4): 1489.40
Polar Surface Area: 67 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 63.8±3.0 dyne/cm
Molar Volume: 194.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.01E-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):  28.01
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  681.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -9.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2006
   Biowin2 (Non-Linear Model)     :   0.0080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2505  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1777  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2548
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5194
 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):  8.01E-005 Pa (6.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0374 
       Octanol/air (Koa) model:  2.01 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.575 
       Mackay model           :  0.75 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.8155 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.588 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.703E+004
      Log Koc:  4.672 

 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 = 1.814 (BCF = 65.09)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.787E+008  hours   (7.446E+006 days)
    Half-Life from Model Lake :  1.95E+009  hours   (8.123E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       0.000116        3.18         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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