ChemSpider 2D Image | 1-Chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene | C8H5ClF3NO3

1-Chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene

  • Molecular FormulaC8H5ClF3NO3
  • Average mass255.578 Da
  • Monoisotopic mass254.991013 Da
  • ChemSpider ID2060220

More details:

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

1-Chlor-5-methoxy-4-nitro-2-(trifluormethyl)benzol [German] [ACD/IUPAC Name]
1-Chloro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene [ACD/IUPAC Name]
1-Chloro-5-méthoxy-4-nitro-2-(trifluorométhyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-chloro-5-methoxy-4-nitro-2-(trifluoromethyl)- [ACD/Index Name]
2,3-dihydro-n,n-dimethyl-2-oxo-3-[(4,5,6,7-tetrahydro-1h-indol-2-yl)methylene]-1h-indole-5-sulfonamide;SU6656
2-Chloro-4-methoxy-5-nitrobenzotrifluoride
4-chloro-2-methoxy-1-nitro-5-(trifluoromethyl)benzene
646989-36-8 [RN]
90%
MFCD00119612 [MDL number]

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

SU 6656 [DBID]
ZINC00159288 [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: 291.3±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 129.9±27.3 °C
Index of Refraction: 1.490
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 255.63
ACD/KOC (pH 5.5): 1840.68
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 255.63
ACD/KOC (pH 7.4): 1840.68
Polar Surface Area: 55 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 34.1±3.0 dyne/cm
Molar Volume: 170.7±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00202  (Modified Grain method)
    Subcooled liquid VP: 0.00656 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):  9.219
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1402 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.369E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -3.480  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2501
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6871  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0080  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0346
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1273
 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):  0.875 Pa (0.00656 mm Hg)
  Log Koa (Koawin est  ): 6.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E-006 
       Octanol/air (Koa) model:  2.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000124 
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.000188 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2096 E-12 cm3/molecule-sec
      Half-Life =     8.842 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000199 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1636
      Log Koc:  3.214 

 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 = 1.994 (BCF = 98.7)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      117.2  hours   (4.883 days)
    Half-Life from Model Lake :       1412  hours   (58.85 days)

 Removal In Wastewater Treatment:
    Total removal:              13.40  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.82  percent
    Total to Air:                0.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.632           212          1000       
   Water     7.35            4.32e+003    1000       
   Soil      91.2            8.64e+003    1000       
   Sediment  0.8             3.89e+004    0          
     Persistence Time: 4.12e+003 hr

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