ChemSpider 2D Image | clonitazene | C20H23ClN4O2

clonitazene

  • Molecular FormulaC20H23ClN4O2
  • Average mass386.875 Da
  • Monoisotopic mass386.150940 Da
  • ChemSpider ID56301

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

1-(b-Diethylaminoethyl)-2-p-chlorobenzyl-5-nitrobenzimidazole
1072
1H-Benzimidazole-1-ethanamine, 2-[(4-chlorophenyl)methyl]-N,N-diethyl-5-nitro- [ACD/Index Name]
2-(p-Chlorobenzyl)-1-(2-(diethylamino)ethyl)-5-nitrobenzimidazole
2-(p-Chlorobenzyl)-1-(2-diethylaminoethyl)-5-nitrobenzimidazole
2-[(4-Chlorophenyl)methyl]-N,N-diethyl-5-nitro-1H-benzimidazole-1-ethanamine
2-[2-(4-Chlorbenzyl)-5-nitro-1H-benzimidazol-1-yl]-N,N-diethylethanamin [German] [ACD/IUPAC Name]
2-[2-(4-Chlorobenzyl)-5-nitro-1H-benzimidazol-1-yl]-N,N-diethylethanamine [ACD/IUPAC Name]
2-[2-(4-Chlorobenzyl)-5-nitro-1H-benzimidazol-1-yl]-N,N-diéthyléthanamine [French] [ACD/IUPAC Name]
2-p-Chlorobenzyl-1-(2-diethylaminoethyl)-5-nitrobenzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C 193901 [DBID]
DEA No. 9612 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 563.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 294.7±28.7 °C
Index of Refraction: 1.618
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 3.88
ACD/KOC (pH 5.5): 12.23
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 17.14
ACD/KOC (pH 7.4): 54.02
Polar Surface Area: 67 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 308.1±7.0 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) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.39E-010  (Modified Grain method)
    MP  (exp database):  75.5 deg C
    Subcooled liquid VP: 1.93E-009 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):  0.5788
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.18047 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.620E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -10.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0747
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6384  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6593  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5048
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7001
 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):  2.57E-007 Pa (1.93E-009 mm Hg)
  Log Koa (Koawin est  ): 15.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.7 
       Octanol/air (Koa) model:  385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.6905 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.226 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.737E+005
      Log Koc:  5.573 

 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 = 3.288 (BCF = 1939)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.88E+008  hours   (2.033E+007 days)
    Half-Life from Model Lake : 5.323E+009  hours   (2.218E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              82.65  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.94  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       4.23e-005       2.45         1000       
   Water     2.58            4.32e+003    1000       
   Soil      78.9            8.64e+003    1000       
   Sediment  18.6            3.89e+004    0          
     Persistence Time: 9.96e+003 hr




                    

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