Found 1 result

Search term: JLZAUMBGZNHJGJ-OQLLNIDSSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | N''-[(E)-(2-Butoxyphenyl)methylene]carbonohydrazonic diamide | C12H18N4O

N''-[(E)-(2-Butoxyphenyl)methylene]carbonohydrazonic diamide

  • Molecular FormulaC12H18N4O
  • Average mass234.298 Da
  • Monoisotopic mass234.148056 Da
  • ChemSpider ID7897303

  • Double-bond stereo - Double-bond stereo

More details:

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

Carbonohydrazonic diamide, N''-[(1E)-(2-butoxyphenyl)methylene]- [ACD/Index Name]
Diamide N''-[(E)-(2-butoxyphényl)méthylène]carbonohydrazonique [French] [ACD/IUPAC Name]
N''-[(E)-(2-Butoxyphenyl)methylen]carbonohydrazondiamid [German] [ACD/IUPAC Name]
N''-[(E)-(2-Butoxyphenyl)methylene]carbonohydrazonic diamide [ACD/IUPAC Name]
2-[(E)-(2-butoxyphenyl)methylideneamino]guanidine
66049-70-5 [RN]
N''-[(1E)-(2-butoxyphenyl)methylene]carbonohydrazonic diamide
N''-[(E)-(2-butoxyphenyl)methylidene]carbonohydrazonic diamide
N-[(E)-[(2-BUTOXYPHENYL)METHYLIDENE]AMINO]GUANIDINE
N``-[(E)-[(2-BUTOXYPHENYL)METHYLIDENE]AMINO]GUANIDINE

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 415.5±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.9±3.0 kJ/mol
    Flash Point: 205.1±29.3 °C
    Index of Refraction: 1.559
    Molar Refractivity: 66.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 0.30
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.35
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 1.68
    ACD/KOC (pH 7.4): 21.86
    Polar Surface Area: 86 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 43.3±7.0 dyne/cm
    Molar Volume: 205.9±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.12E-006  (Modified Grain method)
    Subcooled liquid VP: 7.58E-005 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):  512.8
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6491.3 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 :   6.99E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.483E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -10.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8763
   Biowin2 (Non-Linear Model)     :   0.9775
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9216  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8559  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3821
   Biowin6 (MITI Non-Linear Model):   0.2963
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3461
 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):  0.0101 Pa (7.58E-005 mm Hg)
  Log Koa (Koawin est  ): 12.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000297 
       Octanol/air (Koa) model:  0.964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0106 
       Mackay model           :  0.0232 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.1621 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.292E+004
      Log Koc:  4.111 

 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 = 0.878 (BCF = 7.55)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.282E+009  hours   (5.342E+007 days)
    Half-Life from Model Lake : 1.399E+010  hours   (5.828E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.29  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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-005       3.12         1000       
   Water     22.3            360          1000       
   Soil      77.7            720          1000       
   Sediment  0.083           3.24e+003    0          
     Persistence Time: 715 hr

    Click to predict properties on the Chemicalize site


    Advertisement