ChemSpider 2D Image | N''-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}carbonohydrazonic diamide | C16H18N4O2

N''-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}carbonohydrazonic diamide

  • Molecular FormulaC16H18N4O2
  • Average mass298.340 Da
  • Monoisotopic mass298.142975 Da
  • ChemSpider ID4505519

  • Double-bond stereo - Double-bond stereo

More details:

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

Carbonohydrazonic diamide, N''-[(1E)-[3-methoxy-4-(phenylmethoxy)phenyl]methylene]- [ACD/Index Name]
Diamide N''-{(E)-[4-(benzyloxy)-3-méthoxyphényl]méthylène}carbonohydrazonique [French] [ACD/IUPAC Name]
N''-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylen}carbonohydrazondiamid [German] [ACD/IUPAC Name]
N''-{(E)-[4-(Benzyloxy)-3-methoxyphenyl]methylene}carbonohydrazonic diamide [ACD/IUPAC Name]
2-({[4-(benzyloxy)-3-methoxyphenyl]methylidene}amino)guanidine
N``-[(E)-{[4-(BENZYLOXY)-3-METHOXYPHENYL]METHYLIDENE}AMINO]GUANIDINE
N''-{(1E)-[4-(benzyloxy)-3-methoxyphenyl]methylene}carbonohydrazonic diamide
N''-{(E)-[4-(benzyloxy)-3-methoxyphenyl]methylidene}carbonohydrazonic diamide

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

ZINC04151801 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.2±32.9 °C
Index of Refraction: 1.589
Molar Refractivity: 83.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.69
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 41.34
Polar Surface Area: 95 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 248.3±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-006 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):  331.6
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  583.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.552E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -13.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9974
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2157
   Biowin6 (MITI Non-Linear Model):   0.0892
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5930
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 15.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  297 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4427 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.898E+004
      Log Koc:  4.771 

 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 = 0.723 (BCF = 5.283)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.43E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.072E+011  hours   (2.947E+010 days)
    Half-Life from Model Lake : 7.715E+012  hours   (3.215E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       2.6e-008        2.58         1000       
   Water     25.9            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.0851          8.1e+003     0          
     Persistence Time: 1.35e+003 hr

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