ChemSpider 2D Image | 5-Butyl-1,3-bis(hydroxymethyl)-1,3,5-triazinan-2-one | C9H19N3O3

5-Butyl-1,3-bis(hydroxymethyl)-1,3,5-triazinan-2-one

  • Molecular FormulaC9H19N3O3
  • Average mass217.266 Da
  • Monoisotopic mass217.142639 Da
  • ChemSpider ID77002

More details:

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

1,3,5-Triazin-2(1H)-one, 5-butyltetrahydro-1,3-bis(hydroxymethyl)- [ACD/Index Name]
16356-33-5 [RN]
240-417-7 [EINECS]
5-Butyl-1,3-bis(hydroxymethyl)-1,3,5-triazinan-2-on [German] [ACD/IUPAC Name]
5-Butyl-1,3-bis(hydroxymethyl)-1,3,5-triazinan-2-one [ACD/IUPAC Name]
5-Butyl-1,3-bis(hydroxyméthyl)-1,3,5-triazinan-2-one [French] [ACD/IUPAC Name]
5-butyltetrahydro-1,3-bis(hydroxymethyl)-1,3,5-triazin-2(1H)-one
1,3,5-TRIAZIN-2(1H)-ONE,5-BUTYLTETRAHYDRO-1,3-BIS(HYDROXYMETHYL)-
1666-04-2 [RN]
s-Triazin-2(1H)-one, 5-butyltetrahydro-1,3-bis(hydroxymethyl)-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 72.7±6.0 kJ/mol
Flash Point: 183.9±27.9 °C
Index of Refraction: 1.518
Molar Refractivity: 55.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.26
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.81
Polar Surface Area: 67 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 183.9±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) =  -2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-008  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  3.184e+005
       log Kow used: -2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.266E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.65  (KowWin est)
  Log Kaw used:  -8.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.498
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8647
   Biowin2 (Non-Linear Model)     :   0.8557
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7742  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5902
   Biowin6 (MITI Non-Linear Model):   0.5155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4806
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 5.498
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  7.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  6.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.7258 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.96E+006  hours   (2.067E+005 days)
    Half-Life from Model Lake : 5.411E+007  hours   (2.254E+006 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       0.0195          1.43         1000       
   Water     39.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0729          3.24e+003    0          
     Persistence Time: 543 hr

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