ChemSpider 2D Image | (2E)-N-(Adamantan-1-yl)-2-(3-pyridinylmethylene)hydrazinecarboxamide | C17H22N4O

(2E)-N-(Adamantan-1-yl)-2-(3-pyridinylmethylene)hydrazinecarboxamide

  • Molecular FormulaC17H22N4O
  • Average mass298.383 Da
  • Monoisotopic mass298.179352 Da
  • ChemSpider ID7963474

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-(Adamantan-1-yl)-2-(3-pyridinylmethylen)hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-N-(Adamantan-1-yl)-2-(3-pyridinylmethylene)hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-N-(Adamantan-1-yl)-2-(3-pyridinylméthylène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
(2E)-N-(Adamantan-1-yl)-2-(pyridin-3-ylmethylene)hydrazinecarboxamide
Hydrazinecarboxamide, 2-(3-pyridinylmethylene)-N-tricyclo[3.3.1.13,7]dec-1-yl-, (2E)- [ACD/Index Name]
(2E)-2-(pyridin-3-ylmethylidene)-N-(tricyclo[3.3.1.13,7]dec-1-yl)hydrazinecarboxamide
1-(1-adamantyl)-3-[(E)-pyridin-3-ylmethylideneamino]urea
310438-61-0 [RN]
GFEDPAQQVVYRDD-YBFXNURJSA-N
nicotinaldehyde N-(1-adamantyl)semicarbazone

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

AK-968/40204335 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.719
    Molar Refractivity: 84.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 81.94
    ACD/KOC (pH 5.5): 814.05
    ACD/LogD (pH 7.4): 2.82
    ACD/BCF (pH 7.4): 82.36
    ACD/KOC (pH 7.4): 818.16
    Polar Surface Area: 66 Å2
    Polarizability: 33.4±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 213.7±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-008  (Modified Grain method)
    Subcooled liquid VP: 7.89E-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):  323.8
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  574.14 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2670
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1135  (months      )
   Biowin4 (Primary Survey Model) :   3.2451  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0374
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1926
 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):  0.000105 Pa (7.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0285 
       Octanol/air (Koa) model:  57.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.507 
       Mackay model           :  0.695 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1263 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.320 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.601 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.735E+004
      Log Koc:  4.572 

 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 = 1.904 (BCF = 80.19)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.062E+009  hours   (1.692E+008 days)
    Half-Life from Model Lake : 4.431E+010  hours   (1.846E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       2.91e-006       10.6         1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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