ChemSpider 2D Image | 2-[(2E)-2-(2-Nitrobenzylidene)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazine | C18H22N8O2

2-[(2E)-2-(2-Nitrobenzylidene)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazine

  • Molecular FormulaC18H22N8O2
  • Average mass382.420 Da
  • Monoisotopic mass382.186584 Da
  • ChemSpider ID7874983

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(2-Nitrobenzyliden)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-[(2E)-2-(2-Nitrobenzylidene)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-[(2E)-2-(2-Nitrobenzylidène)hydrazino]-4,6-di(1-pyrrolidinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2-[(2E)-2-(2-Nitrobenzylidene)hydrazino]-4,6-di(pyrrolidin-1-yl)-1,3,5-triazine
Benzaldehyde, 2-nitro-, 2-(4,6-di-1-pyrrolidinyl-1,3,5-triazin-2-yl)hydrazone [ACD/Index Name]
[(1E)-2-(2-nitrophenyl)-1-azavinyl](4,6-dipyrrolidinyl(1,3,5-triazin-2-yl))amine
2-[(2E)-2-(2-nitrobenzylidene)hydrazinyl]-4,6-di(pyrrolidin-1-yl)-1,3,5-triazine
N-(4,6-Di-pyrrolidin-1-yl-[1,3,5]triazin-2-yl)-N'-(2-nitro-benzylidene)-hydrazine

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

A3274/0139270 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 618.7±57.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 328.0±32.1 °C
Index of Refraction: 1.738
Molar Refractivity: 104.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.96
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 8.97
ACD/KOC (pH 5.5): 121.99
ACD/LogD (pH 7.4): 2.17
ACD/BCF (pH 7.4): 26.27
ACD/KOC (pH 7.4): 357.27
Polar Surface Area: 115 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 67.9±7.0 dyne/cm
Molar Volume: 258.7±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  686.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-019  (Modified Grain method)
    Subcooled liquid VP: 2.51E-016 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):  32.45
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.45E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.327E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -20.652  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1640
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5964  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6610  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3098
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1383
 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):  3.35E-014 Pa (2.51E-016 mm Hg)
  Log Koa (Koawin est  ): 23.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E+007 
       Octanol/air (Koa) model:  2.96E+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 =  34.5571 E-12 cm3/molecule-sec
      Half-Life =     0.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.653E+005
      Log Koc:  5.884 

 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 = 0.853 (BCF = 7.124)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  5.45E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.104E+019  hours   (8.765E+017 days)
    Half-Life from Model Lake : 2.295E+020  hours   (9.562E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       1.35e-006       7.43         1000       
   Water     13.4            4.32e+003    1000       
   Soil      86.5            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.44e+003 hr

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