ChemSpider 2D Image | CZ1607000 | C9H14N2

CZ1607000

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID69014

More details:






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

1,3-Benzenediamine, 2,4,6-trimethyl- [ACD/Index Name]
2,4,6-Trimethyl-1,3-benzenediamine [ACD/IUPAC Name]
2,4,6-Triméthyl-1,3-benzènediamine [French] [ACD/IUPAC Name]
2,4,6-Trimethyl-1,3-benzoldiamin [German] [ACD/IUPAC Name]
2,4,6-Trimethyl-1,3-phenylenediamine
2,4,6-trimethylbenzene-1,3-diamine
2,4,6-Trimethyl-m-phenylenediamine
2,4-Diamino-1,3,5-trimethylbenzene
2,4-Diaminomesitylene
2,4-Mesitylenediamine
More...

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

2717221 [DBID]
9K3JRF5932 [DBID]
263885_ALDRICH [DBID]
92715_FLUKA [DBID]
BRN 2717221 [DBID]
CCRIS 4693 [DBID]
CCRIS 6520 [DBID]
NCI60_000097 [DBID]
NSC10392 [DBID]
UNII:9K3JRF5932 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      light yellow to brown crystalline powder OU Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-35789]
    • Stability:

      Stable. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-35789]
      20/21/36/37/39 Novochemy [NC-35789]
      GHS07; GHS09 Novochemy [NC-35789]
      H304; H332; H403 Novochemy [NC-35789]
      IRRITANT Matrix Scientific 063980
      P309+P311; P211; P242 Novochemy [NC-35789]
      R22 Novochemy [NC-35789]
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-35789]
  • Gas Chromatography
    • Retention Index (Kovats):

      1643 (estimated with error: 83) NIST Spectra mainlib_133309, replib_107913, replib_238228
    • Retention Index (Linear):

      1318 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 250 C; Start time: 3 min; CAS no: 3102703; Active phase: SE-54; Carrier gas: H2; Data type: Linear RI; Authors: Li, W.; Wang, H.; Sun, Y.; Huang, A.; Sun, Y., Capillary gas chromatographic analysis of volatile components in goat feces, Fenxi Huaxue, 26(8), 1998, 935-939.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 297.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 158.4±25.4 °C
Index of Refraction: 1.605
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.05
ACD/KOC (pH 5.5): 87.31
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 116.14
Polar Surface Area: 52 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 46.0±3.0 dyne/cm
Molar Volume: 142.8±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):  301.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000459  (Modified Grain method)
    Subcooled liquid VP: 0.00181 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):  6469
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1515 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 :   9.04E-010  atm-m3/mole
   Group Method:   1.09E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.403E-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:  -7.432  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3725
   Biowin2 (Non-Linear Model)     :   0.2302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3727  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2086  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0824
   Biowin6 (MITI Non-Linear Model):   0.0383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9303
 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):  0.241 Pa (0.00181 mm Hg)
  Log Koa (Koawin est  ): 8.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000449 
       Mackay model           :  0.000993 
       Octanol/air (Koa) model:  0.00935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.5231 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000721 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  334.6
      Log Koc:  2.525 

 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 = 0.263 (BCF = 1.833)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.584E+005  hours   (2.743E+004 days)
    Half-Life from Model Lake : 7.182E+006  hours   (2.993E+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       0.0126          2.75         1000       
   Water     37.8            900          1000       
   Soil      62.1            1.8e+003     1000       
   Sediment  0.0854          8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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