ChemSpider 2D Image | 1,3,5-Benzenetriamine | C6H9N3

1,3,5-Benzenetriamine

  • Molecular FormulaC6H9N3
  • Average mass123.156 Da
  • Monoisotopic mass123.079643 Da
  • ChemSpider ID60311

More details:

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

1,3,5-Benzenetriamine [ACD/Index Name] [ACD/IUPAC Name]
1,3,5-Benzènetriamine [French] [ACD/IUPAC Name]
1,3,5-Benzoltriamin [German] [ACD/IUPAC Name]
1,3,5-TRIAMINOBENZENE
1,3,5-trisaminobenzene
108-72-5 [RN]
203-610-7 [EINECS]
Benzene-1,3,5-triamine
"1,3,5-TRIAMINOBENZENE"
"1,3,5-TRIAMINOBENZENE"|"BENZENE-1,3,5-TRIAMINE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 2078651 [DBID]
NSC 28676 [DBID]
NSC28676 [DBID]
ZERO/001236 [DBID]
ZINC00060269 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 393.2±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.3±3.0 kJ/mol
    Flash Point: 230.2±19.3 °C
    Index of Refraction: 1.743
    Molar Refractivity: 39.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 6
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 1
    ACD/LogP: -1.51
    ACD/LogD (pH 5.5): -1.04
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.66
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.63
    Polar Surface Area: 78 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 76.6±3.0 dyne/cm
    Molar Volume: 96.3±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) =  -1.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000216  (Modified Grain method)
    Subcooled liquid VP: 0.00109 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):  1e+006
       log Kow used: -1.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29251 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 :   2.38E-013  atm-m3/mole
   Group Method:   3.62E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.500E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (KowWin est)
  Log Kaw used:  -11.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0123
   Biowin2 (Non-Linear Model)     :   0.0114
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5222  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1027
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2837
 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):  0.145 Pa (0.00109 mm Hg)
  Log Koa (Koawin est  ): 9.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E-005 
       Octanol/air (Koa) model:  0.00124 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000745 
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.09 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.5
      Log Koc:  2.070 

 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: -1.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.795E+009  hours   (7.479E+007 days)
    Half-Life from Model Lake : 1.958E+010  hours   (8.159E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.08e-006       1.28         1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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