ChemSpider 2D Image | N,N'-Diallyl-6-[4-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylamino)-1-piperidinyl]-1,3,5-triazine-2,4-diamine | C29H35N7

N,N'-Diallyl-6-[4-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylamino)-1-piperidinyl]-1,3,5-triazine-2,4-diamine

  • Molecular FormulaC29H35N7
  • Average mass481.635 Da
  • Monoisotopic mass481.295380 Da
  • ChemSpider ID14377134

More details:

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

1,3,5-Triazine-2,4-diamine, 6-[4-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)amino]-1-piperidinyl]-N2,N4-di-2-propen-1-yl- [ACD/Index Name]
6-[4-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylamino)piperidin-1-yl]-N,N'-di(prop-2-en-1-yl)-1,3,5-triazine-2,4-diamine
N,N'-Diallyl-6-[4-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylamino)-1-piperidinyl]-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N,N'-Diallyl-6-[4-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylamino)-1-piperidinyl]-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
N,N'-Diallyl-6-[4-(10,11-dihydro-5H-dibenzo[a,d][7]annulén-5-ylamino)-1-pipéridinyl]-1,3,5-triazine-2,4-diamine [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL311338/
N,N'-Diallyl-6-[4-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylamino)-piperidin-1-yl]-[1,3,5]triazine-2,4-diamine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 665.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9±3.0 kJ/mol
Flash Point: 356.4±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 144.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.58
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 248.64
ACD/KOC (pH 7.4): 1008.21
Polar Surface Area: 78 Å2
Polarizability: 57.3±0.5 10-24cm3
Surface Tension: 63.1±5.0 dyne/cm
Molar Volume: 396.8±5.0 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) =  8.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  617.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.56E-014  (Modified Grain method)
    Subcooled liquid VP: 2.55E-011 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):  8.875e-005
       log Kow used: 8.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2165e-005 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 :   5.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.970E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.11  (KowWin est)
  Log Kaw used:  -14.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1182
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2390  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4968  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7990
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4991
 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):  3.4E-009 Pa (2.55E-011 mm Hg)
  Log Koa (Koawin est  ): 22.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  882 
       Octanol/air (Koa) model:  1.34E+010 
   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 = 217.1224 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   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    :  6.092E+007
      Log Koc:  7.785 

 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 = 2.975 (BCF = 944.8)
       log Kow used: 8.11 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.227E+013  hours   (9.279E+011 days)
    Half-Life from Model Lake : 2.429E+014  hours   (1.012E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       3.4e-006        1.07         1000       
   Water     0.591           4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.5e+004 hr

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