ChemSpider 2D Image | 6-sec-Butoxy-1,3,5-triazine-2,4-diamine | C7H13N5O

6-sec-Butoxy-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC7H13N5O
  • Average mass183.211 Da
  • Monoisotopic mass183.112015 Da
  • ChemSpider ID106956

More details:

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

1,3,5-Triazine-2,4-diamine, 6-(1-methylpropoxy)- [ACD/Index Name]
6-sec-Butoxy-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-sec-Butoxy-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-sec-Butoxy-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
28008-01-7 [RN]
2-sec-Butoxy-4,6-diamino-s-triazine
MFCD01679119
s-Triazine, 2-sec-butoxy-4,6-diamino-
S-TRIAZINE,2-SEC-BUTOXY-4,6-DIAMINO-

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

BRN 0164196 [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: 404.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.6±3.0 kJ/mol
Flash Point: 198.4±24.0 °C
Index of Refraction: 1.586
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.19
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.58
ACD/LogD (pH 7.4): 0.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 27.36
Polar Surface Area: 100 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 147.6±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  339.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000237 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):  934
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1359.6 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 :   6.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.852E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -7.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.609
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3343
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2204  (months      )
   Biowin4 (Primary Survey Model) :   3.3862  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1633
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0812
 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):  0.0316 Pa (0.000237 mm Hg)
  Log Koa (Koawin est  ): 9.609
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E-005 
       Octanol/air (Koa) model:  0.000998 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00342 
       Mackay model           :  0.00754 
       Octanol/air (Koa) model:  0.0739 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3875 E-12 cm3/molecule-sec
      Half-Life =     0.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.832 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.34
      Log Koc:  1.702 

 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 = 0.562 (BCF = 3.649)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+006  hours   (4.885E+004 days)
    Half-Life from Model Lake : 1.279E+007  hours   (5.329E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.00473         15.7         1000       
   Water     22.1            1.44e+003    1000       
   Soil      77.8            2.88e+003    1000       
   Sediment  0.0931          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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