ChemSpider 2D Image | N,N-Dimethyl-4-[(E)-(7H-purin-6-ylhydrazono)methyl]aniline | C14H15N7

N,N-Dimethyl-4-[(E)-(7H-purin-6-ylhydrazono)methyl]aniline

  • Molecular FormulaC14H15N7
  • Average mass281.316 Da
  • Monoisotopic mass281.138885 Da
  • ChemSpider ID7878761

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzaldehyde, 4-(dimethylamino)-, 2-(7H-purin-6-yl)hydrazone [ACD/Index Name]
N,N-Dimethyl-4-[(E)-(7H-purin-6-ylhydrazono)methyl]anilin [German] [ACD/IUPAC Name]
N,N-Dimethyl-4-[(E)-(7H-purin-6-ylhydrazono)methyl]aniline [ACD/IUPAC Name]
N,N-Diméthyl-4-[(E)-(7H-purin-6-ylhydrazono)méthyl]aniline [French] [ACD/IUPAC Name]
(E)-4-((2-(9H-purin-6-yl)hydrazono)methyl)-N,N-dimethylaniline
6300-80-7 [RN]
BENZALDEHYDE, 4-(DIMETHYLAMINO)-,2-(9H-PURIN-6-YL)HYDRAZONE
Benzaldehyde, p-(dimethylamino)-, 9H-purin-6-yl hydrazone
Dimethyl-{4-[(9H-purin-6-yl)-hydrazonomethyl]-phenyl}-amine
F0704-0023
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 579.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.8±3.0 kJ/mol
    Flash Point: 304.5±30.1 °C
    Index of Refraction: 1.703
    Molar Refractivity: 81.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.32
    ACD/LogD (pH 5.5): 2.93
    ACD/BCF (pH 5.5): 98.23
    ACD/KOC (pH 5.5): 916.72
    ACD/LogD (pH 7.4): 2.84
    ACD/BCF (pH 7.4): 79.46
    ACD/KOC (pH 7.4): 741.55
    Polar Surface Area: 82 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 53.8±7.0 dyne/cm
    Molar Volume: 209.8±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) =  0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-010  (Modified Grain method)
    Subcooled liquid VP: 1.27E-008 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):  5166
       log Kow used: 0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  35063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.738E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.57  (KowWin est)
  Log Kaw used:  -14.006  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4084
   Biowin2 (Non-Linear Model)     :   0.0388
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3227  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1539  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1692
   Biowin6 (MITI Non-Linear Model):   0.0044
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9374
 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):  1.69E-006 Pa (1.27E-008 mm Hg)
  Log Koa (Koawin est  ): 14.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77 
       Octanol/air (Koa) model:  92.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 404.4696 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.040 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1292
      Log Koc:  3.111 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.075E+012  hours   (1.698E+011 days)
    Half-Life from Model Lake : 4.445E+013  hours   (1.852E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.34e-007       0.635        1000       
   Water     44              900          1000       
   Soil      55.9            1.8e+003     1000       
   Sediment  0.0877          8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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