ChemSpider 2D Image | 4,5-Diamino-o-xylene | C8H12N2

4,5-Diamino-o-xylene

  • Molecular FormulaC8H12N2
  • Average mass136.194 Da
  • Monoisotopic mass136.100052 Da
  • ChemSpider ID69099

More details:

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

1,2-Benzenediamine, 4,5-dimethyl- [ACD/Index Name]
221-635-1 [EINECS]
2-amino-4,5-dimethylphenylamine
3171-45-7 [RN]
4,5-Diamino-o-xylene
4,5-Dimethyl-1,2-benzenediamine [ACD/IUPAC Name]
4,5-Diméthyl-1,2-benzènediamine [French] [ACD/IUPAC Name]
4,5-Dimethyl-1,2-benzoldiamin [German] [ACD/IUPAC Name]
4,5-Dimethyl-1,2-phenylenediamine
4,5-Dimethylbenzene-1,2-diamine
More...

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

MFCD00007729 [DBID]
150 [DBID]
CCRIS 4693 [DBID]
D176605_ALDRICH [DBID]
NSC 12978 [DBID]
NSC12978 [DBID]
ZINC00153351 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 279.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 144.9±25.4 °C
Index of Refraction: 1.619
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.08
ACD/BCF (pH 5.5): 3.62
ACD/KOC (pH 5.5): 80.58
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.78
ACD/KOC (pH 7.4): 106.57
Polar Surface Area: 52 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 126.5±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00136  (Modified Grain method)
    Subcooled liquid VP: 0.00401 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):  7380
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4604.8 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 :   8.19E-010  atm-m3/mole
   Group Method:   1.02E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.303E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -7.475  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3245
   Biowin2 (Non-Linear Model)     :   0.1701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4786  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0909
   Biowin6 (MITI Non-Linear Model):   0.0472
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6540
 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):  0.535 Pa (0.00401 mm Hg)
  Log Koa (Koawin est  ): 8.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.61E-006 
       Octanol/air (Koa) model:  0.00013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000203 
       Mackay model           :  0.000449 
       Octanol/air (Koa) model:  0.0103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2720 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): 0.000326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.3
      Log Koc:  2.297 

 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 = 0.265 (BCF = 1.842)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.699E+005  hours   (2.791E+004 days)
    Half-Life from Model Lake : 7.308E+006  hours   (3.045E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0111          1.28         1000       
   Water     38.2            900          1000       
   Soil      61.7            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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