ChemSpider 2D Image | N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine | C16H20FN5

N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC16H20FN5
  • Average mass301.362 Da
  • Monoisotopic mass301.170288 Da
  • ChemSpider ID10136972
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1,3,5-Triazine-2,4-diamine, N2-[(1R,2S)-2,3-dihydro-2,6-dimethyl-1H-inden-1-yl]-6-[(1R)-1-fluoroethyl]- [ACD/Index Name]
N-[(1R,2S)-2,6-dimethyindan-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine
N-[(1R,2S)-2,6-Dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1R)-1-fluorethyl]-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-[(1R,2S)-2,6-Dimethyl-2,3-dihydro-1H-inden-1-yl]-6-[(1R)-1-fluoroethyl]-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-[(1R,2S)-2,6-Diméthyl-2,3-dihydro-1H-indén-1-yl]-6-[(1R)-1-fluoroéthyl]-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
730979-19-8 [RN]
950782-86-2 [RN]
https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:133238
indaziflam [BSI] [ISO]
indaziflam (major isomer)
More...
  • Miscellaneous
    • Chemical Class:

      An <element>N</element>-(2,6-dimethylindan-1-yl)-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine in which the indane moiety has 1<stereo>R</stereo>,2<stereo>S</stereo> configuration and the fluoroethyl s ubstituent has <stereo>R</stereo> configuration. A cellulose biosynthesis inhibitor, it is the major active component of the herbicide indaziflam. ChEBI CHEBI:133238

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

Density: 1.3±0.1 g/cm3
Boiling Point: 513.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 264.1±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 85.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 136.06
ACD/KOC (pH 5.5): 1164.11
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 139.30
ACD/KOC (pH 7.4): 1191.84
Polar Surface Area: 77 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 240.7±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.23E-008  (Modified Grain method)
    Subcooled liquid VP: 2.01E-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):  2.294
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15632 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 :   2.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.041E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -7.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.330
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2554
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8677  (months      )
   Biowin4 (Primary Survey Model) :   3.0016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3614
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6312
 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):  0.000268 Pa (2.01E-006 mm Hg)
  Log Koa (Koawin est  ): 12.330
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0112 
       Octanol/air (Koa) model:  0.525 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.288 
       Mackay model           :  0.472 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3049 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.973 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.38 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.303E+004
      Log Koc:  4.519 

 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 = 2.335 (BCF = 216.1)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.879E+006  hours   (1.616E+005 days)
    Half-Life from Model Lake : 4.232E+007  hours   (1.763E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00179         7.95         1000       
   Water     8               1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.69            1.3e+004     0          
     Persistence Time: 3.01e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement