ChemSpider 2D Image | XU4760000 | C7H8ClN

XU4760000

  • Molecular FormulaC7H8ClN
  • Average mass141.598 Da
  • Monoisotopic mass141.034531 Da
  • ChemSpider ID6628

More details:






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

201-756-6 [EINECS]
2-Amino-6-chlorotoluene
3-Chlor-2-methylanilin [German] [ACD/IUPAC Name]
3-Chloro-2-methylaniline [ACD/IUPAC Name]
3-Chloro-2-méthylaniline [French] [ACD/IUPAC Name]
3-Chloro-2-methylbenzenamine
3-Chloro-o-toluidine
87-60-5 [RN]
Benzenamine, 3-chloro-2-methyl- [ACD/Index Name]
XU4760000
More...

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

MFCD00007766 [DBID]
QG8LP81715 [DBID]
101621_ALDRICH [DBID]
25060_FLUKA [DBID]
4-05-00-00664 [Beilstein] [DBID]
AI3-08095 [DBID]
AI3-15516 [DBID]
BRN 0471697 [DBID]
BRN 0956882 [DBID]
c0687 [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 241.8±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 100.0±21.8 °C
Index of Refraction: 1.585
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 26.99
ACD/KOC (pH 5.5): 367.33
ACD/LogD (pH 7.4): 2.19
ACD/BCF (pH 7.4): 27.19
ACD/KOC (pH 7.4): 370.17
Polar Surface Area: 26 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 119.9±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0355  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  1 deg C
    BP  (exp database):  245 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  953.9
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1732.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-006  atm-m3/mole
   Group Method:   1.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.934E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -4.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3186
   Biowin2 (Non-Linear Model)     :   0.0873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4699  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2055
   Biowin6 (MITI Non-Linear Model):   0.0879
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5021
 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):  4.59 Pa (0.0344 mm Hg)
  Log Koa (Koawin est  ): 6.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.54E-007 
       Octanol/air (Koa) model:  7.16E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.36E-005 
       Mackay model           :  5.23E-005 
       Octanol/air (Koa) model:  5.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9642 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.381 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.4
      Log Koc:  2.088 

 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 = 1.046 (BCF = 11.12)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      351.3  hours   (14.64 days)
    Half-Life from Model Lake :       3932  hours   (163.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.70  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           2.76         1000       
   Water     26.4            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.147           8.1e+003     0          
     Persistence Time: 864 hr




                    

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