ChemSpider 2D Image | N-(4-Fluorophenyl)-6-propyl-1,3,5-triazine-2,4-diamine | C12H14FN5

N-(4-Fluorophenyl)-6-propyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC12H14FN5
  • Average mass247.271 Da
  • Monoisotopic mass247.123322 Da
  • ChemSpider ID2341678

More details:

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

1,3,5-Triazine-2,4-diamine, N2-(4-fluorophenyl)-6-propyl- [ACD/Index Name]
N-(4-Fluorophenyl)-6-propyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(4-Fluorophényl)-6-propyl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-6-propyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
1,3,5-Triazine-2,4-diamine, N-(4-fluorophenyl)-6-propyl-
2-Amino-4-(p-fluoroanilino)-6-n-propyl-1,3,5-triazine
2-N-(4-fluorophenyl)-6-propyl-1,3,5-triazine-2,4-diamine
36924-82-0 [RN]

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

M 1704 [DBID]
M-1704 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 230.0±29.3 °C
Index of Refraction: 1.634
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.22
ACD/KOC (pH 5.5): 394.53
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.50
ACD/KOC (pH 7.4): 411.15
Polar Surface Area: 77 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 191.0±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) =  3.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-007  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  19.69
       log Kow used: 3.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.785 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.505E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.62  (KowWin est)
  Log Kaw used:  -7.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5835
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6552  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1616  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1777
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3549
 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):  0.0028 Pa (2.1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.0373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0373 
       Mackay model           :  0.0789 
       Octanol/air (Koa) model:  0.749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4229 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.448 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0581 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5056
      Log Koc:  3.704 

 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 = 1.770 (BCF = 58.93)
       log Kow used: 3.62 (estimated)

 Volatilization from Water:
    Henry LC:  6.7E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.374E+006  hours   (5.726E+004 days)
    Half-Life from Model Lake : 1.499E+007  hours   (6.246E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.06  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.85  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       0.00121         4.9          1000       
   Water     4.62            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.703           3.89e+004    0          
     Persistence Time: 7.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement