ChemSpider 2D Image | N-(4-Isopropylphenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine | C14H18N4O2

N-(4-Isopropylphenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine

  • Molecular FormulaC14H18N4O2
  • Average mass274.318 Da
  • Monoisotopic mass274.142975 Da
  • ChemSpider ID603647

More details:

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

1,3,5-Triazin-2-amine, 4,6-dimethoxy-N-[4-(1-methylethyl)phenyl]- [ACD/Index Name]
N-(4-Isopropylphenyl)-4,6-dimethoxy-1,3,5-triazin-2-amin [German] [ACD/IUPAC Name]
N-(4-Isopropylphenyl)-4,6-dimethoxy-1,3,5-triazin-2-amine [ACD/IUPAC Name]
N-(4-Isopropylphényl)-4,6-diméthoxy-1,3,5-triazin-2-amine [French] [ACD/IUPAC Name]
(4,6-dimethoxy(1,3,5-triazin-2-yl))[4-(methylethyl)phenyl]amine
(4,6-Dimethoxy-[1,3,5]triazin-2-yl)-(4-isopropyl-phenyl)-amine
4,6-dimethoxy-N-[4-(propan-2-yl)phenyl]-1,3,5-triazin-2-amine
GNF-PF-3261
MMV007808

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

A1582/0068778 [DBID]
BAS 00704972 [DBID]
MLS000525869 [DBID]
SMR000116343 [DBID]
ZINC00064454 [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: 417.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 206.3±26.8 °C
Index of Refraction: 1.578
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.20
ACD/KOC (pH 5.5): 940.04
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.75
ACD/KOC (pH 7.4): 945.21
Polar Surface Area: 69 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 233.2±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) =  5.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.86E-007  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  0.454
       log Kow used: 5.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.044E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.36  (KowWin est)
  Log Kaw used:  -4.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7112
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0210  (months      )
   Biowin4 (Primary Survey Model) :   3.3718  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2704
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0547
 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):  0.00273 Pa (2.05E-005 mm Hg)
  Log Koa (Koawin est  ): 10.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.00291 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0381 
       Mackay model           :  0.0807 
       Octanol/air (Koa) model:  0.189 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.4776 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.711 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  835.7
      Log Koc:  2.922 

 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 = 3.110 (BCF = 1287)
       log Kow used: 5.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2052  hours   (85.49 days)
    Half-Life from Model Lake : 2.252E+004  hours   (938.4 days)

 Removal In Wastewater Treatment:
    Total removal:              86.24  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.51  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       0.0247          1.42         1000       
   Water     6.35            1.44e+003    1000       
   Soil      52.3            2.88e+003    1000       
   Sediment  41.4            1.3e+004     0          
     Persistence Time: 2.68e+003 hr

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