ChemSpider 2D Image | NI4397100 | C4H4ClN3O2

NI4397100

  • Molecular FormulaC4H4ClN3O2
  • Average mass161.546 Da
  • Monoisotopic mass160.999207 Da
  • ChemSpider ID19763

More details:






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

1H-Imidazole, 5-chloro-1-methyl-4-nitro- [ACD/Index Name]
1-methyl-5-chloro-4-nitroimidazole
225-521-2 [EINECS]
4897-25-0 [RN]
5-Chlor-1-methyl-4-nitro-1H-imidazol [German] [ACD/IUPAC Name]
5-Chloro-1-methyl-4- nitroimidazole
5-Chloro-1-methyl-4-nitro-1H-imidazole [ACD/IUPAC Name]
5-Chloro-1-méthyl-4-nitro-1H-imidazole [French] [ACD/IUPAC Name]
5-Chloro-1-methyl-4-nitroimidazole
5-Chloro-1-methyl-4-nitroimidazole (AZATHIOPRINUM)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00233664 [DBID]
P917JW98BD [DBID]
367532_ALDRICH [DBID]
AI3-51948 [DBID]
BRN 0136775 [DBID]
CCRIS 4693 [DBID]
NSC7852 [DBID]
UNII:P917JW98BD [DBID]
UNII-P917JW98BD [DBID]
ZERO/005727 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 362.3±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 172.9±22.3 °C
Index of Refraction: 1.648
Molar Refractivity: 35.5±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.50
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.25
ACD/KOC (pH 5.5): 40.82
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.25
ACD/KOC (pH 7.4): 40.82
Polar Surface Area: 64 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 62.8±7.0 dyne/cm
Molar Volume: 97.6±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) =  1.07
    Log Kow (Exper. database match) =  1.06
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000283  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  3412
       log Kow used: 1.06 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3548.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.763E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.06  (exp database)
  Log Kaw used:  -5.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1832
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4660  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0587
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0447
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 6.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  2.94E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  2.36E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.4497 E-12 cm3/molecule-sec
      Half-Life =     7.378 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    88.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  30.65
      Log Koc:  1.486 

 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 = 0.116 (BCF = 1.307)
       log Kow used: 1.06 (expkow database)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3181  hours   (132.6 days)
    Half-Life from Model Lake : 3.481E+004  hours   (1451 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            177          1000       
   Water     43.4            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0929          8.1e+003     0          
     Persistence Time: 811 hr




                    

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