ChemSpider 2D Image | 3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzoic acid | C12H15N5O2

3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzoic acid

  • Molecular FormulaC12H15N5O2
  • Average mass261.280 Da
  • Monoisotopic mass261.122589 Da
  • ChemSpider ID378033

More details:

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

17740-28-2 [RN]
3-(4,6-diamino-2,2-dimethyl-1,2-dihydro-1,3,5-triazin-1-yl)benzoic acid
3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzoesäure [German] [ACD/IUPAC Name]
3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)benzoic acid [ACD/IUPAC Name]
3-(4-amino-2-imino-6,6-dimethyl-1,2,3,6-tetrahydro-1,3,5-triazin-1-yl)benzoic acid
3-(4-amino-6-imino-2,2-dimethyl-5H-1,3,5-triazin-1-yl)benzoic acid
Acide 3-(4,6-diamino-2,2-diméthyl-1,3,5-triazin-1(2H)-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1(2H)-yl)- [ACD/Index Name]
3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid
3-(4,6-diamino-2,2-dimethyl-1,3,5-triazinyl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06502513 [DBID]
MFCD01170820 [DBID]
NSC210993 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 485.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 247.5±29.3 °C
Index of Refraction: 1.682
Molar Refractivity: 68.5±0.5 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -2.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 117 Å2
Polarizability: 27.2±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 180.8±7.0 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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-008  (Modified Grain method)
    Subcooled liquid VP: 8.59E-007 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):  1.387e+004
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51100 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Triazines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.586E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6161
   Biowin2 (Non-Linear Model)     :   0.4994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4975  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3251  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4131
   Biowin6 (MITI Non-Linear Model):   0.1606
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2266
 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):  0.000115 Pa (8.59E-007 mm Hg)
  Log Koa (Koawin est  ): 15.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0262 
       Octanol/air (Koa) model:  647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.486 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.8361 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  191.7
      Log Koc:  2.283 

 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: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.438E+013  hours   (2.683E+012 days)
    Half-Life from Model Lake : 7.023E+014  hours   (2.926E+013 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       4.64e-010       3.1          1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

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