ChemSpider 2D Image | XS9820000 | C7H10N2

XS9820000

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID9908

More details:

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

1,2-Benzenediamine, 4-methyl- [ACD/Index Name]
207-826-2 [EINECS]
3,4-Diaminotoluene
3,4-toluenediamine
496-72-0 [RN]
4-Methyl-1,2-benzenediamine [ACD/IUPAC Name]
4-Méthyl-1,2-benzènediamine [French] [ACD/IUPAC Name]
4-Methyl-1,2-benzoldiamin [German] [ACD/IUPAC Name]
4-methylbenzene-1,2-diamine
4-Methyl-o-phenylenediamine
More...

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

MFCD00007728 [DBID]
OE7HJ54P5C [DBID]
339938_ALDRICH [DBID]
AC-907/25014184 [DBID]
BR-45900 [DBID]
BRN 0507965 [DBID]
CCRIS 4611 [DBID]
CCRIS 4693 [DBID]
D26024_ALDRICH [DBID]
HSDB 6070 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 262.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 132.1±21.3 °C
Index of Refraction: 1.636
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.51
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 44.73
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.79
ACD/KOC (pH 7.4): 52.87
Polar Surface Area: 52 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 110.3±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) =  0.71
    Log Kow (Exper. database match) =  0.66
       Exper. Ref:  Debnath,AK et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00293  (Modified Grain method)
    MP  (exp database):  89.5 deg C
    BP  (exp database):  265 deg C
    VP  (exp database):  6.29E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00273 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.691e+004
       log Kow used: 0.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13847 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-ortho)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.43E-010  atm-m3/mole
   Group Method:   9.52E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.750E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (exp database)
  Log Kaw used:  -7.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2766
   Biowin2 (Non-Linear Model)     :   0.1231
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5844  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0994
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3776
 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):  0.364 Pa (0.00273 mm Hg)
  Log Koa (Koawin est  ): 8.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.24E-006 
       Octanol/air (Koa) model:  3.69E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000298 
       Mackay model           :  0.000659 
       Octanol/air (Koa) model:  0.00294 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.9
      Log Koc:  2.079 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (expkow database)

 Volatilization from Water:
    Henry LC:  9.52E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.798E+005  hours   (2.832E+004 days)
    Half-Life from Model Lake : 7.416E+006  hours   (3.09E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0114          1.28         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 942 hr

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