ChemSpider 2D Image | 6-(Pentyloxy)-1,3,5-triazine-2,4-diamine | C8H15N5O

6-(Pentyloxy)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC8H15N5O
  • Average mass197.238 Da
  • Monoisotopic mass197.127655 Da
  • ChemSpider ID32329

More details:

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

1,3,5-Triazine-2,4-diamine, 6-(pentyloxy)- [ACD/Index Name]
6-(Pentyloxy)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-(Pentyloxy)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-(Pentyloxy)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
2,4-Diamino-6-(pentyloxy)-s-triazine
2,4-Diamino-6-pentyloxy-s-triazine
30360-70-4 [RN]
6-pentoxy-1,3,5-triazine-2,4-diamine
s-Triazine, 2,4-diamino-6-(pentyloxy)-
s-Triazine, 4,6-diamino-2-pentoxy-

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

BRN 0171797 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 207.1±24.0 °C
Index of Refraction: 1.577
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.52
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.83
ACD/KOC (pH 5.5): 86.74
ACD/LogD (pH 7.4): 1.16
ACD/BCF (pH 7.4): 4.51
ACD/KOC (pH 7.4): 102.15
Polar Surface Area: 100 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 60.9±3.0 dyne/cm
Molar Volume: 163.7±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5E-006  (Modified Grain method)
    Subcooled liquid VP: 8.51E-005 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):  261.9
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  253.63 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 :   8.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.955E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -7.436  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.056
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4360
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4878  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3201
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0869
 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):  0.0113 Pa (8.51E-005 mm Hg)
  Log Koa (Koawin est  ): 10.056
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000264 
       Octanol/air (Koa) model:  0.00279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00946 
       Mackay model           :  0.0207 
       Octanol/air (Koa) model:  0.183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1061 E-12 cm3/molecule-sec
      Half-Life =     0.758 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.099 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  105.7
      Log Koc:  2.024 

 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 = 0.997 (BCF = 9.93)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  8.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.167E+005  hours   (3.82E+004 days)
    Half-Life from Model Lake :     1E+007  hours   (4.167E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       0.00725         18.2         1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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