ChemSpider 2D Image | T5NJ A1 BVXGGG DNW | C7H5Cl3N2O3

T5NJ A1 BVXGGG DNW

  • Molecular FormulaC7H5Cl3N2O3
  • Average mass271.485 Da
  • Monoisotopic mass269.936584 Da
  • ChemSpider ID2040714

More details:

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

120122-47-6 [RN]
1-Methyl-4-nitro-2-(trichloroacetyl)-1H-pyrrole
2,2,2-Trichlor-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethanon [German] [ACD/IUPAC Name]
2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)ethanone [ACD/IUPAC Name]
2,2,2-Trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)-ethanone
2,2,2-Trichloro-1-(1-méthyl-4-nitro-1H-pyrrol-2-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2,2,2-trichloro-1-(1-methyl-4-nitro-1H-pyrrol-2-yl)- [ACD/Index Name]
N-Methyl-4-nitro-2-(trichloroacetyl)pyrrole
T5NJ A1 BVXGGG DNW
[120122-47-6] [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02511040 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 319.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 146.8±26.5 °C
Index of Refraction: 1.616
Molar Refractivity: 56.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.01
ACD/KOC (pH 5.5): 547.71
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.01
ACD/KOC (pH 7.4): 547.71
Polar Surface Area: 68 Å2
Polarizability: 22.5±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 162.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000322 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):  82.45
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1076.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.573E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -8.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.885
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1980
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6755  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8702  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0777
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4185
 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):  0.0429 Pa (0.000322 mm Hg)
  Log Koa (Koawin est  ): 10.885
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.99E-005 
       Octanol/air (Koa) model:  0.0188 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00252 
       Mackay model           :  0.00556 
       Octanol/air (Koa) model:  0.601 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8978 E-12 cm3/molecule-sec
      Half-Life =     1.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00404 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  210.4
      Log Koc:  2.323 

 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 = 0.216 (BCF = 1.643)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.587E+007  hours   (6.611E+005 days)
    Half-Life from Model Lake : 1.731E+008  hours   (7.212E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000214        28.8         1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0996          3.89e+004    0          
     Persistence Time: 3.88e+003 hr

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