ChemSpider 2D Image | (2E)-N-Phenyl-2-(1-phenylhexylidene)hydrazinecarboxamide | C19H23N3O

(2E)-N-Phenyl-2-(1-phenylhexylidene)hydrazinecarboxamide

  • Molecular FormulaC19H23N3O
  • Average mass309.405 Da
  • Monoisotopic mass309.184113 Da
  • ChemSpider ID4900078
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-N-Phenyl-2-(1-phenylhexyliden)hydrazincarboxamid [German] [ACD/IUPAC Name]
(2E)-N-Phenyl-2-(1-phenylhexylidene)hydrazinecarboxamide [ACD/IUPAC Name]
(2E)-N-Phényl-2-(1-phénylhexylidène)hydrazinecarboxamide [French] [ACD/IUPAC Name]
Hydrazinecarboxamide, N-phenyl-2-(1-phenylhexylidene)-, (2E)- [ACD/Index Name]
(1E)-1-phenylhexan-1-one N-phenylsemicarbazone
1-phenyl-1-hexanone N-phenylsemicarbazone
1-phenyl-3-[(E)-1-phenylhexylideneamino]urea
294656-71-6 [RN]
3-PHENYL-1-[(E)-(1-PHENYLHEXYLIDENE)AMINO]UREA
C19H23N3O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33448014 [DBID]
BAS 00548833 [DBID]
ZINC04591567 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.563
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4278.26
ACD/KOC (pH 5.5): 13830.45
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4258.99
ACD/KOC (pH 7.4): 13768.16
Polar Surface Area: 53 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 40.3±7.0 dyne/cm
Molar Volume: 292.0±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) =  6.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  461.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-009  (Modified Grain method)
    Subcooled liquid VP: 2.51E-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):  0.03544
       log Kow used: 6.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.038793 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.858E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.42  (KowWin est)
  Log Kaw used:  -8.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9649
   Biowin2 (Non-Linear Model)     :   0.9830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8578  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6802  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0719
   Biowin6 (MITI Non-Linear Model):   0.0302
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0248
 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):  3.35E-005 Pa (2.51E-007 mm Hg)
  Log Koa (Koawin est  ): 14.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0896 
       Octanol/air (Koa) model:  88.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.764 
       Mackay model           :  0.878 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5090 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.821 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.479E+004
      Log Koc:  4.928 

 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 = 4.245 (BCF = 1.758e+004)
       log Kow used: 6.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.753E+006  hours   (2.397E+005 days)
    Half-Life from Model Lake : 6.277E+007  hours   (2.615E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.54  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       0.00835         4.8          1000       
   Water     4.45            360          1000       
   Soil      44              720          1000       
   Sediment  51.5            3.24e+003    0          
     Persistence Time: 1.46e+003 hr




                    

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