ChemSpider 2D Image | 2,4-Diaminotoluene | C7H10N2

2,4-Diaminotoluene

  • Molecular FormulaC7H10N2
  • Average mass122.168 Da
  • Monoisotopic mass122.084396 Da
  • ChemSpider ID6991

More details:

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

2,4-Diaminotoluene
1,3-Benzenediamine, 4-methyl- [ACD/Index Name]
2,4-Diaminotoluen [Czech]
2,4-TOLUENEDIAMINE
202-453-1 [EINECS]
4-Methyl-1,3-benzenediamine [ACD/IUPAC Name]
4-Méthyl-1,3-benzènediamine [French] [ACD/IUPAC Name]
4-Methyl-1,3-benzoldiamin [German] [ACD/IUPAC Name]
4-Methyl-1,3-phenylenediamine
4-Methylbenzene-1,3-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00007804 [DBID]
101915_ALDRICH [DBID]
33359_FLUKA [DBID]
442311_SUPELCO [DBID]
45922_RIEDEL [DBID]
AI3-01563 [DBID]
AI3-03717 [DBID]
BRN 1447438 [DBID]
BRN 2205839 [DBID]
C.I. 37010 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 292.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.1±3.0 kJ/mol
Flash Point: 149.5±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: 0.15
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 24.93
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 35.13
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) =  0.16
    Log Kow (Exper. database match) =  0.14
       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):  0.000569  (Modified Grain method)
    MP  (exp database):  99 deg C
    BP  (exp database):  292 deg C
    VP  (exp database):  1.43E-03 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00771 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):  7.482e+004
       log Kow used: 0.14 (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-meta)

 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]:  1.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.14  (exp database)
  Log Kaw used:  -7.517  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.657
      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):  1.03 Pa (0.00771 mm Hg)
  Log Koa (Koawin est  ): 7.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  1.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000105 
       Mackay model           :  0.000233 
       Octanol/air (Koa) model:  0.000891 

 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): 0.000169 (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: 0.14 (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:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0118          1.34         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0901          8.1e+003     0          
     Persistence Time: 919 hr

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