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Search term: MF = 'C_{8}H_{7}ClN_{4}O'
ChemSpider 2D Image | 5-[(2-Chlorophenoxy)methyl]-2H-tetrazole | C8H7ClN4O

5-[(2-Chlorophenoxy)methyl]-2H-tetrazole

  • Molecular FormulaC8H7ClN4O
  • Average mass210.620 Da
  • Monoisotopic mass210.030838 Da
  • ChemSpider ID2025162

More details:

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

1H-tetrazole, 5-[(2-chlorophenoxy)methyl]-
24896-25-1 [RN]
2H-Tetrazole, 5-[(2-chlorophenoxy)methyl]- [ACD/Index Name]
5-[(2-Chloranylphenoxy)methyl]-1h-1,2,3,4-Tetrazole
5-[(2-CHLOROPHENOXY)METHYL]-2H-1,2,3,4-TETRAAZOLE
5-[(2-Chlorophenoxy)methyl]-2H-tetrazole [ACD/IUPAC Name]
5-[(2-Chlorophénoxy)méthyl]-2H-tétrazole [French] [ACD/IUPAC Name]
5-[(2-Chlorphenoxy)methyl]-2H-tetrazol [German] [ACD/IUPAC Name]
1-chloro-2-(1H-1,2,3,4-tetraazol-5-ylmethoxy)benzene
2-CHLOROPHENYL 2H-TETRAAZOL-5-YLMETHYL ETHER
More...

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

A3885/0165178 [DBID]
Maybridge3_006772 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 412.1±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.5±3.0 kJ/mol
Flash Point: 203.0±30.4 °C
Index of Refraction: 1.626
Molar Refractivity: 51.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.98
ACD/LogD (pH 5.5): 0.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.93
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.63
Polar Surface Area: 64 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 68.2±3.0 dyne/cm
Molar Volume: 144.1±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.99E-006  (Modified Grain method)
    Subcooled liquid VP: 6.06E-005 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):  7229
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7736.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -7.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5968
   Biowin2 (Non-Linear Model)     :   0.5623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4556  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2641
   Biowin6 (MITI Non-Linear Model):   0.1096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2228
 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):  0.00808 Pa (6.06E-005 mm Hg)
  Log Koa (Koawin est  ): 7.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000371 
       Octanol/air (Koa) model:  1.97E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0132 
       Mackay model           :  0.0288 
       Octanol/air (Koa) model:  0.00157 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.2244 E-12 cm3/molecule-sec
      Half-Life =     0.875 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4247
      Log Koc:  3.628 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.934E+005  hours   (1.639E+004 days)
    Half-Life from Model Lake : 4.292E+006  hours   (1.788E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0285          21           1000       
   Water     42.3            900          1000       
   Soil      57.6            1.8e+003     1000       
   Sediment  0.0869          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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