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ChemSpider 2D Image | 2MHC1OXH2M | C7H13N5O

2MHC1OXH2M

  • Molecular FormulaC7H13N5O
  • Average mass183.211 Da
  • Monoisotopic mass183.112015 Da
  • ChemSpider ID16505

More details:






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

(4E,6Z)-4,6-Bis(ethylimino)-1,4,5,6-tetrahydro-1,3,5-triazin-2-ol [German] [ACD/IUPAC Name]
(4E,6Z)-4,6-Bis(ethylimino)-1,4,5,6-tetrahydro-1,3,5-triazin-2-ol [ACD/IUPAC Name]
(4E,6Z)-4,6-Bis(éthylimino)-1,4,5,6-tétrahydro-1,3,5-triazin-2-ol [French] [ACD/IUPAC Name]
1,3,5-triazin-2(1H)-one, 4,6-bis(ethylamino)-
1,3,5-Triazin-2(5H)-one, 4,6-bis(ethylamino)- [ACD/Index Name]
1,3,5-Triazin-2-ol, 4,6-bis(ethylimino)-1,4,5,6-tetrahydro-, (4E,6Z)- [ACD/Index Name]
2599-11-3 [RN]
2MHC1OXH2M
4,6-Bis(ethylamino)-1,3,5-triazin-2(1H)-on
4,6-Bis(ethylamino)-1,3,5-triazin-2(1H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2599113 [DBID]
NSC 56447 [DBID]
NSC56447 [DBID]
  • Miscellaneous
    • Chemical Class:

      A diamino-1,3,5-triazine that is <element>N</element>,<element>N</element>'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazin e. ChEBI CHEBI:83476
      A diamino-1,3,5-triazine that is N,N'-diethyl-1,3,5-triazine-2,4-diamine substituted by a hydroxy group at position 2. It is a metabolite of the herbicide simazine. ChEBI CHEBI:83476
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 263.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.2±3.0 kJ/mol
Flash Point: 113.3±22.6 °C
Index of Refraction: 1.625
Molar Refractivity: 48.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.22
ACD/LogD (pH 5.5): -1.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.53
ACD/LogD (pH 7.4): -1.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.24
Polar Surface Area: 78 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 48.9±7.0 dyne/cm
Molar Volume: 135.8±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) =  -2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-007  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  1e+006
       log Kow used: -2.16 (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 :   1.01E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.858E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.16  (KowWin est)
  Log Kaw used:  -13.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6603
   Biowin2 (Non-Linear Model)     :   0.6004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7943  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5834  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.1340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  0.000841 Pa (6.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.0411 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.767 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7070 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1605
      Log Koc:  3.206 

 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: -2.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.846E+011  hours   (3.269E+010 days)
    Half-Life from Model Lake :  8.56E+012  hours   (3.567E+011 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       2.76e-008       1.24         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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