ChemSpider 2D Image | WY0775054 | C10H11N5O

WY0775054

  • Molecular FormulaC10H11N5O
  • Average mass217.227 Da
  • Monoisotopic mass217.096359 Da
  • ChemSpider ID32140

More details:






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

1,3,5-Triazine-2,4-diamine, 6-(4-methoxyphenyl)- [ACD/Index Name]
2,4-Diamino-6-(4-methoxyphenyl)-1,3,5-triazine
30354-91-7 [RN]
6-(4-Methoxyphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-(4-Methoxyphenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-(4-Méthoxyphényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
MFCD00889678
WY0775054
[30354-91-7]
2 4-Diamino-6-(4-methoxyphenyl)-1 3 5-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

579939_ALDRICH [DBID]
AI3-60298 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 518.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.0±3.0 kJ/mol
Flash Point: 267.1±30.7 °C
Index of Refraction: 1.662
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.53
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.89
ACD/KOC (pH 5.5): 89.46
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 98.85
Polar Surface Area: 100 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 163.0±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-007  (Modified Grain method)
    Subcooled liquid VP: 4.79E-006 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):  1780
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.19 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)
       Triazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -10.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3181
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1452  (months      )
   Biowin4 (Primary Survey Model) :   3.3372  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0958
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0811
 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):  0.000639 Pa (4.79E-006 mm Hg)
  Log Koa (Koawin est  ): 11.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0047 
       Octanol/air (Koa) model:  0.0818 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.145 
       Mackay model           :  0.273 
       Octanol/air (Koa) model:  0.868 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4797 E-12 cm3/molecule-sec
      Half-Life =     0.649 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345.1
      Log Koc:  2.538 

 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 = 0.153 (BCF = 1.423)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.551E+008  hours   (1.48E+007 days)
    Half-Life from Model Lake : 3.874E+009  hours   (1.614E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       2.68e-005       15.6         1000       
   Water     34.2            1.44e+003    1000       
   Soil      65.7            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr




                    

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