ChemSpider 2D Image | 5-Isopropyl-N,N,3,8-tetramethyl-N'-(2-pyridinylmethyl)-1-azulenecarboximidamide | C24H29N3

5-Isopropyl-N,N,3,8-tetramethyl-N'-(2-pyridinylmethyl)-1-azulenecarboximidamide

  • Molecular FormulaC24H29N3
  • Average mass359.507 Da
  • Monoisotopic mass359.236145 Da
  • ChemSpider ID2301189

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Azulenecarboximidamide, N,N,3,8-tetramethyl-5-(1-methylethyl)-N'-(2-pyridinylmethyl)- [ACD/Index Name]
5-Isopropyl-N,N,3,8-tetramethyl-N'-(2-pyridinylmethyl)-1-azulencarboximidamid [German] [ACD/IUPAC Name]
5-Isopropyl-N,N,3,8-tetramethyl-N'-(2-pyridinylmethyl)-1-azulenecarboximidamide [ACD/IUPAC Name]
5-Isopropyl-N,N,3,8-tétraméthyl-N'-(2-pyridinylméthyl)-1-azulènecarboximidamide [French] [ACD/IUPAC Name]
186086-10-2 [RN]
N(1),N(1)-Dimethyl-N(2)-(2-pyridylmethyl)-5-isopropyl-3,8-dimethylazulene-1-caboxamidine
N,N,3,8-tetramethyl-5-propan-2-yl-N'-(pyridin-2-ylmethyl)azulene-1-carboximidamide
N1,N1-Dimethyl-N2-(2- pyridylmethyl)-5-isopropyl-3,8-dimethyl-azulene-1-carboxamidine

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

Hns 32 [DBID]
Hns-32 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 505.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 259.4±32.9 °C
Index of Refraction: 1.571
Molar Refractivity: 114.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 28 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 34.7±7.0 dyne/cm
Molar Volume: 348.3±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56E-008  (Modified Grain method)
    Subcooled liquid VP: 5.87E-007 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):  0.07222
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.32 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.460
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4218
   Biowin2 (Non-Linear Model)     :   0.0233
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1905  (months      )
   Biowin4 (Primary Survey Model) :   3.3103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4372
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1507
 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):  7.83E-005 Pa (5.87E-007 mm Hg)
  Log Koa (Koawin est  ): 14.460
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0383 
       Octanol/air (Koa) model:  70.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.581 
       Mackay model           :  0.754 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 411.2221 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.727 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.117500 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.406 Min
   Fraction sorbed to airborne particulates (phi): 0.667 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.198E+006
      Log Koc:  6.792 

 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 = 4.493 (BCF = 3.11e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.709E+005  hours   (3.212E+004 days)
    Half-Life from Model Lake :  8.41E+006  hours   (3.504E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00236         0.312        1000       
   Water     1.43            1.44e+003    1000       
   Soil      33.5            2.88e+003    1000       
   Sediment  65              1.3e+004     0          
     Persistence Time: 4.94e+003 hr

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