ChemSpider 2D Image | 7-Chloro-N-ethyl-3-methyl-5-phenyl-3H-1,3,4-benzotriazepin-2-amine | C17H17ClN4

7-Chloro-N-ethyl-3-methyl-5-phenyl-3H-1,3,4-benzotriazepin-2-amine

  • Molecular FormulaC17H17ClN4
  • Average mass312.797 Da
  • Monoisotopic mass312.114166 Da
  • ChemSpider ID542782

More details:






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

3H-1,3,4-Benzotriazepin-2-amine, 7-chloro-N-ethyl-3-methyl-5-phenyl- [ACD/Index Name]
7-Chlor-N-ethyl-3-methyl-5-phenyl-3H-1,3,4-benzotriazepin-2-amin [German] [ACD/IUPAC Name]
7-Chloro-N-ethyl-3-methyl-5-phenyl-3H-1,3,4-benzotriazepin-2-amine [ACD/IUPAC Name]
7-Chloro-N-éthyl-3-méthyl-5-phényl-3H-1,3,4-benzotriazépin-2-amine [French] [ACD/IUPAC Name]
120698-08-0 [RN]
7-Chloro-2-ethylamino-3-methyl-5-phenyl-3H-1,3,4-benzotriazepine
N-(7-Chloro-3-methyl-5-phenyl-3H-1,3,4-benzotriazepin-2-yl)-N-ethylamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 461.5±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 232.9±29.3 °C
Index of Refraction: 1.634
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 87.65
ACD/KOC (pH 5.5): 707.40
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.05
ACD/KOC (pH 7.4): 1364.36
Polar Surface Area: 40 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 44.4±7.0 dyne/cm
Molar Volume: 253.2±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.22E-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):  7.512
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.991 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.222E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -8.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6153
   Biowin2 (Non-Linear Model)     :   0.1844
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1075
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2087
 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):  0.000296 Pa (2.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0101 
       Octanol/air (Koa) model:  0.757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.268 
       Mackay model           :  0.448 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.9268 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.834 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.358 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.903E+005
      Log Koc:  5.591 

 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 = 2.130 (BCF = 134.8)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.791E+007  hours   (1.163E+006 days)
    Half-Life from Model Lake : 3.045E+008  hours   (1.269E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              17.51  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  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       0.000402        1.64         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.24            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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