ChemSpider 2D Image | 2-Chloro-5-nitrotoluene | C7H6ClNO2

2-Chloro-5-nitrotoluene

  • Molecular FormulaC7H6ClNO2
  • Average mass171.581 Da
  • Monoisotopic mass171.008713 Da
  • ChemSpider ID75176

More details:

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

13290-74-9 [RN]
1-Chlor-2-methyl-4-nitrobenzol [German] [ACD/IUPAC Name]
1-Chloro-2-methyl-4-nitrobenzene [ACD/IUPAC Name]
1-Chloro-2-méthyl-4-nitrobenzène [French] [ACD/IUPAC Name]
236-306-8 [EINECS]
2-Chloro-5-nitrotoluene
2-Methyl-4-nitrochlorobenzene
3-Nitro-6-chlorotoluene
Benzene, 1-chloro-2-methyl-4-nitro- [ACD/Index Name]
MFCD00041430 [MDL number]
More...

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

25625_FLUKA [DBID]
CCRIS 4693 [DBID]
ZINC02168543 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 259.2±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 110.6±21.8 °C
Index of Refraction: 1.570
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.66
ACD/KOC (pH 5.5): 1248.71
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.66
ACD/KOC (pH 7.4): 1248.71
Polar Surface Area: 46 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 45.5±3.0 dyne/cm
Molar Volume: 129.5±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0194  (Modified Grain method)
    MP  (exp database):  42.5 deg C
    BP  (exp database):  249 deg C
    Subcooled liquid VP: 0.028 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):  67.18
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.723 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-005  atm-m3/mole
   Group Method:   4.06E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.520E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -3.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2331
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3690  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0864
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4383
 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):  3.73 Pa (0.028 mm Hg)
  Log Koa (Koawin est  ): 6.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-007 
       Octanol/air (Koa) model:  3.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.9E-005 
       Mackay model           :  6.43E-005 
       Octanol/air (Koa) model:  2.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.3461 E-12 cm3/molecule-sec
      Half-Life =    30.900 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.67E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  511
      Log Koc:  2.708 

 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 = 1.612 (BCF = 40.92)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      20.23  hours
    Half-Life from Model Lake :      330.5  hours   (13.77 days)

 Removal In Wastewater Treatment:
    Total removal:               7.68  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.50  percent
    Total to Air:                2.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.62            742          1000       
   Water     17.4            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.397           8.1e+003     0          
     Persistence Time: 993 hr

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