ChemSpider 2D Image | 6-Chloro-N,N-dimethyl-N'-(2-methyl-2-propanyl)-1,3,5-triazine-2,4-diamine | C9H16ClN5

6-Chloro-N,N-dimethyl-N'-(2-methyl-2-propanyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC9H16ClN5
  • Average mass229.710 Da
  • Monoisotopic mass229.109421 Da
  • ChemSpider ID531825

More details:






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

1,3,5-Triazine-2,4-diamine, 6-chloro-N4-(1,1-dimethylethyl)-N2,N2-dimethyl- [ACD/Index Name]
6-Chlor-N,N-dimethyl-N'-(2-methyl-2-propanyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
6-Chloro-N,N-dimethyl-N'-(2-methyl-2-propanyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
6-Chloro-N,N-diméthyl-N'-(2-méthyl-2-propanyl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
299929-71-8 [RN]
4-N-TERT-BUTYL-6-CHLORO-2-N,2-N-DIMETHYL-1,3,5-TRIAZINE-2,4-DIAMINE
6-Chloro-2-tert.-butylamino-4-dimethylamino-[1,3,5]-triazine
MFCD00447776
N-tert-Butyl-6-chloro-N',N'-dimethyl-[1,3,5]triazine-2,4-diamine
N'-tert-butyl-6-chloro-N,N-dimethyl-1,3,5-triazine-2,4-diamine

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

BAS 00015900 [DBID]
ZINC00288964 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 360.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.6±3.0 kJ/mol
Flash Point: 171.9±23.2 °C
Index of Refraction: 1.587
Molar Refractivity: 63.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 132.72
ACD/KOC (pH 5.5): 1149.32
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 133.54
ACD/KOC (pH 7.4): 1156.43
Polar Surface Area: 54 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 188.1±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000162  (Modified Grain method)
    Subcooled liquid VP: 0.00121 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):  44
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33.587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.113E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -5.426  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1576
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7436  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0211
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7292
 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):  0.161 Pa (0.00121 mm Hg)
  Log Koa (Koawin est  ): 8.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-005 
       Octanol/air (Koa) model:  0.00014 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000671 
       Mackay model           :  0.00149 
       Octanol/air (Koa) model:  0.0111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.1490 E-12 cm3/molecule-sec
      Half-Life =     3.397 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    40.760 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.4
      Log Koc:  2.325 

 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 = 1.542 (BCF = 34.83)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  9.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9678  hours   (403.3 days)
    Half-Life from Model Lake : 1.057E+005  hours   (4405 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       0.122           81.5         1000       
   Water     6.1             4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  0.414           3.89e+004    0          
     Persistence Time: 5.94e+003 hr




                    

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