ChemSpider 2D Image | N-(3,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine | C9H7Cl2N5

N-(3,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC9H7Cl2N5
  • Average mass256.091 Da
  • Monoisotopic mass255.007858 Da
  • ChemSpider ID4961752

More details:






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

1,3,5-Triazine-2,4-diamine, N2-(3,5-dichlorophenyl)- [ACD/Index Name]
N-(3,5-Dichlorophenyl)-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-(3,5-Dichlorophényl)-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
N-(3,5-Dichlorphenyl)-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
(4-amino(1,3,5-triazin-2-yl))(3,5-dichlorophenyl)amine
1,3,5-triazine-2,4-diamine, N-(3,5-dichlorophenyl)-
101724-35-0 [RN]
2-N-(3,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine
N-(3,5-Dichloro-phenyl)-[1,3,5]triazine-2,4-diamine

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

ZINC04737049 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 474.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.7±31.5 °C
    Index of Refraction: 1.723
    Molar Refractivity: 63.9±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.85
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.75
    ACD/KOC (pH 5.5): 701.36
    ACD/LogD (pH 7.4): 2.71
    ACD/BCF (pH 7.4): 67.63
    ACD/KOC (pH 7.4): 710.57
    Polar Surface Area: 77 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 78.8±3.0 dyne/cm
    Molar Volume: 161.3±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) =  3.18
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  388.62  (Adapted Stein & Brown method)
        Melting Pt (deg C):  160.57  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.38E-007  (Modified Grain method)
        Subcooled liquid VP: 1.57E-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):  41.86
           log Kow used: 3.18 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  40.719 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 :   1.62E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.136E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.18  (KowWin est)
      Log Kaw used:  -8.179  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.359
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.1972
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7043  (recalcitrant)
       Biowin4 (Primary Survey Model) :   2.8733  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2031
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.9841
     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):  0.00209 Pa (1.57E-005 mm Hg)
      Log Koa (Koawin est  ): 11.359
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00143 
           Octanol/air (Koa) model:  0.0561 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0492 
           Mackay model           :  0.103 
           Octanol/air (Koa) model:  0.818 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  72.9263 E-12 cm3/molecule-sec
          Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.760 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1419
          Log Koc:  3.152 
    
     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 = 1.431 (BCF = 26.97)
           log Kow used: 3.18 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.784E+006  hours   (2.41E+005 days)
        Half-Life from Model Lake : 6.309E+007  hours   (2.629E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               7.55  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.41  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       0.000335        3.52         1000       
       Water     5.89            4.32e+003    1000       
       Soil      93.8            8.64e+003    1000       
       Sediment  0.265           3.89e+004    0          
         Persistence Time: 6.93e+003 hr
    
    
    
    
                        

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