ChemSpider 2D Image | N-Isopropyl-6-methoxy-N'-methyl-1,3,5-triazine-2,4-diamine | C8H15N5O

N-Isopropyl-6-methoxy-N'-methyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC8H15N5O
  • Average mass197.238 Da
  • Monoisotopic mass197.127655 Da
  • ChemSpider ID17201

More details:






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

1,3,5-Triazine-2,4-diamine, 6-methoxy-N2-methyl-N4-(1-methylethyl)- [ACD/Index Name]
3035-45-8 [RN]
6-Methoxy-N2-methyl-N4-(1-methylethyl)-1,3,5-triazine-2,4-diamine
N-Isopropyl-6-methoxy-N'-methyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-Isopropyl-6-methoxy-N'-methyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-Isopropyl-6-méthoxy-N'-méthyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
1,3,5-Triazine-2,4-diamine, 6-methoxy-N-methyl-N'-(1-methylethyl)-
1,3,5-Triazine-2,4-diamine, 6-methoxy-N-methyl-N'-(1-methylethyl)- (9CI)
1,3,5-TRIAZINE-2,4-DIAMINE,6-METHOXY-N2-METHYL-N4-(1-METHYLETHYL)-
2-Isopropylamino-4-methoxy-6-methylamino-s-triazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0612016 [DBID]
G 32292 [DBID]
G-32292 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 339.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.0±23.2 °C
Index of Refraction: 1.588
Molar Refractivity: 55.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.38
ACD/KOC (pH 5.5): 320.47
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.49
ACD/KOC (pH 7.4): 363.13
Polar Surface Area: 72 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 50.6±3.0 dyne/cm
Molar Volume: 165.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000227  (Modified Grain method)
    Subcooled liquid VP: 0.0015 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):  242.6
       log Kow used: 2.66 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3500 mg/L (21 deg C)
        Exper. Ref:  GUNTHER,FA ET AL. (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1148 mg/L
    Wat Sol (Exper. database match) =  3500.00
       Exper. Ref:  GUNTHER,FA ET AL. (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.428E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.659
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3276
   Biowin2 (Non-Linear Model)     :   0.0008
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1894  (months      )
   Biowin4 (Primary Survey Model) :   3.3660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0730
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1039
 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):  0.2 Pa (0.0015 mm Hg)
  Log Koa (Koawin est  ): 9.659
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-005 
       Octanol/air (Koa) model:  0.00112 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000542 
       Mackay model           :  0.0012 
       Octanol/air (Koa) model:  0.0822 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8192 E-12 cm3/molecule-sec
      Half-Life =     0.514 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.165 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00087 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.9
      Log Koc:  1.740 

 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 = 1.027 (BCF = 10.64)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.356E+005  hours   (1.398E+004 days)
    Half-Life from Model Lake : 3.661E+006  hours   (1.526E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0129          12.3         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  0.155           1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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