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ChemSpider 2D Image | 1-{2-[(4-Bromo-1-naphthyl)oxy]-5-chlorophenyl}-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine | C21H19BrClN5O

1-{2-[(4-Bromo-1-naphthyl)oxy]-5-chlorophenyl}-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC21H19BrClN5O
  • Average mass472.766 Da
  • Monoisotopic mass471.046143 Da
  • ChemSpider ID2837914

More details:

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

1,3,5-Triazine-2,4-diamine, 1-[2-[(4-bromo-1-naphthalenyl)oxy]-5-chlorophenyl]-1,6-dihydro-6,6-dimethyl- [ACD/Index Name]
1-[2-[(4-Bromo-1-naphthalenyl)oxy]-5-chlorophenyl]-1,6-dihydro-6,6-dimethyl-1,3,5-triazine-2,4-diamine
1-{2-[(4-Brom-1-naphthyl)oxy]-5-chlorphenyl}-6,6-dimethyl-1,6-dihydro-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
1-{2-[(4-Bromo-1-naphthyl)oxy]-5-chlorophenyl}-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
1-{2-[(4-Bromo-1-naphtyl)oxy]-5-chlorophényl}-6,6-diméthyl-1,6-dihydro-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
313241-46-2 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 591.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 311.2±32.9 °C
Index of Refraction: 1.700
Molar Refractivity: 116.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 2.34
ACD/BCF (pH 5.5): 11.80
ACD/KOC (pH 5.5): 55.46
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 37.22
ACD/KOC (pH 7.4): 174.93
Polar Surface Area: 89 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 302.2±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-012  (Modified Grain method)
    Subcooled liquid VP: 3.44E-010 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):  0.254
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.257E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -13.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1777
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5416  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7705  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1838
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7404
 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):  4.59E-008 Pa (3.44E-010 mm Hg)
  Log Koa (Koawin est  ): 17.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.4 
       Octanol/air (Koa) model:  2.28E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 134.0923 E-12 cm3/molecule-sec
      Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.957 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.053E+006
      Log Koc:  6.022 

 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 = 2.567 (BCF = 369.4)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.59E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+012  hours   (1.156E+011 days)
    Half-Life from Model Lake : 3.026E+013  hours   (1.261E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       3.23e-006       1.91         1000       
   Water     3.82            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.32e+003 hr

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