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Search term: ACJVNDHTNVUHFW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-{[5-(3-Chloro-4-methylphenyl)-2-furyl]methyl}-1H-tetrazol-5-amine | C13H12ClN5O

N-{[5-(3-Chloro-4-methylphenyl)-2-furyl]methyl}-1H-tetrazol-5-amine

  • Molecular FormulaC13H12ClN5O
  • Average mass289.720 Da
  • Monoisotopic mass289.073029 Da
  • ChemSpider ID11866753

More details:

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

2H-Tetrazol-5-amine, N-[[5-(3-chloro-4-methylphenyl)-2-furanyl]methyl]- [ACD/Index Name]
N-{[5-(3-Chlor-4-methylphenyl)-2-furyl]methyl}-1H-tetrazol-5-amin [German] [ACD/IUPAC Name]
N-{[5-(3-Chloro-4-methylphenyl)-2-furyl]methyl}-1H-tetrazol-5-amine [ACD/IUPAC Name]
N-{[5-(3-Chloro-4-méthylphényl)-2-furyl]méthyl}-1H-tétrazol-5-amine [French] [ACD/IUPAC Name]
N-{[5-(3-Chloro-4-methylphenyl)-2-furyl]methyl}-2H-tetrazol-5-amine
[5-(3-Chloro-4-methyl-phenyl)-furan-2-ylmethyl]-(2H-tetrazol-5-yl)-amine
881458-56-6 [RN]
ACJVNDHTNVUHFW-UHFFFAOYSA-N
AGN-PC-00R7H9
AKOS001480656
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 486.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.2±3.0 kJ/mol
    Flash Point: 248.2±31.5 °C
    Index of Refraction: 1.664
    Molar Refractivity: 75.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.66
    ACD/LogD (pH 5.5): 2.58
    ACD/BCF (pH 5.5): 41.28
    ACD/KOC (pH 5.5): 368.42
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 1.98
    ACD/KOC (pH 7.4): 17.71
    Polar Surface Area: 80 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 66.0±3.0 dyne/cm
    Molar Volume: 203.9±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-009  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  141
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1562.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.842E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -10.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2481
   Biowin2 (Non-Linear Model)     :   0.0115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1425  (months      )
   Biowin4 (Primary Survey Model) :   3.0875  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2745
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7003
 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):  3.01E-005 Pa (2.26E-007 mm Hg)
  Log Koa (Koawin est  ): 12.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0996 
       Octanol/air (Koa) model:  0.547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.2822 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.775E+004
      Log Koc:  4.891 

 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 = 1.103 (BCF = 12.67)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.152E+008  hours   (1.73E+007 days)
    Half-Life from Model Lake :  4.53E+009  hours   (1.887E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       8.95e-005       3.32         1000       
   Water     16.8            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 2.22e+003 hr

    Click to predict properties on the Chemicalize site


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