ChemSpider 2D Image | N-Benzyl-6-hydrazino-N'-phenyl-1,3,5-triazine-2,4-diamine | C16H17N7

N-Benzyl-6-hydrazino-N'-phenyl-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC16H17N7
  • Average mass307.353 Da
  • Monoisotopic mass307.154541 Da
  • ChemSpider ID545363

More details:

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

1,3,5-Triazine-2,4-diamine, 6-hydrazinyl-N2-phenyl-N4-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-6-hydrazino-N'-phenyl-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N-Benzyl-6-hydrazino-N'-phenyl-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N-Benzyl-6-hydrazino-N'-phényl-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
[4-hydrazino-6-(phenylamino)(1,3,5-triazin-2-yl)]benzylamine
1,3,5-Triazine-2-hydrazine, 4-benzylamino-6-phenylamino-
2-N-BENZYL-6-HYDRAZINYL-4-N-PHENYL-1,3,5-TRIAZINE-2,4-DIAMINE
N-Benzyl-6-hydrazino-N'-phenyl-[1,3,5]triazine-2,4-diamine
N-benzyl-6-hydrazinyl-N'-phenyl-1,3,5-triazine-2,4-diamine

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

A2258/0095082 [DBID]
ZINC00127686 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 571.0±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±28.2 °C
Index of Refraction: 1.773
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 8.71
ACD/KOC (pH 5.5): 124.61
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.39
ACD/KOC (pH 7.4): 320.23
Polar Surface Area: 101 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 79.3±3.0 dyne/cm
Molar Volume: 221.9±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-009  (Modified Grain method)
    Subcooled liquid VP: 9.52E-008 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):  11.25
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.73E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.565E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -14.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.010
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3994
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0482  (months      )
   Biowin4 (Primary Survey Model) :   3.1398  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7473
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3231
 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):  1.27E-005 Pa (9.52E-008 mm Hg)
  Log Koa (Koawin est  ): 18.010
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.236 
       Octanol/air (Koa) model:  2.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.895 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.7457 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.798 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.922 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.883E+004
      Log Koc:  4.995 

 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 = 1.680 (BCF = 47.89)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.328E+013  hours   (5.533E+011 days)
    Half-Life from Model Lake : 1.449E+014  hours   (6.036E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              13.26  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.08  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       5e-009          1.6          1000       
   Water     9.18            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.81            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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