ChemSpider 2D Image | (2Z,3E)-2,3-Bis(phenylhydrazono)-1-propanol | C15H16N4O

(2Z,3E)-2,3-Bis(phenylhydrazono)-1-propanol

  • Molecular FormulaC15H16N4O
  • Average mass268.314 Da
  • Monoisotopic mass268.132416 Da
  • ChemSpider ID7863518

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,3E)-2,3-Bis(phenylhydrazono)-1-propanol [ACD/IUPAC Name]
(2Z,3E)-2,3-Bis(phenylhydrazono)-1-propanol [German] [ACD/IUPAC Name]
(2Z,3E)-2,3-Bis(phénylhydrazono)-1-propanol [French] [ACD/IUPAC Name]
Propanal, 3-hydroxy-2-(2-phenylhydrazinylidene)-, 2-phenylhydrazone, (1E,2Z)- [ACD/Index Name]
Propanal, 3-hydroxy-2-(phenylhydrazono)-, phenylhydrazone
(2Z,3E)-2,3-BIS(2-PHENYLHYDRAZIN-1-YLIDENE)PROPAN-1-OL
2774-78-9 [RN]
HPAPO
Hydroxypyruvaldehyde phenylosazone
PROPANAL,3-HYDROXY-2-(2-PHENYLHYDRAZINYLIDENE)-, 2-PHENYLHYDRAZONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.4±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 216.5±29.3 °C
Index of Refraction: 1.599
Molar Refractivity: 79.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.09
ACD/KOC (pH 5.5): 765.84
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.08
ACD/KOC (pH 7.4): 765.82
Polar Surface Area: 69 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 233.2±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-009  (Modified Grain method)
    Subcooled liquid VP: 3.96E-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):  188.5
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  722.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -12.032  (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)         :   1.0347
   Biowin2 (Non-Linear Model)     :   0.9804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8102  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1559
   Biowin6 (MITI Non-Linear Model):   0.0639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3111
 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):  5.28E-006 Pa (3.96E-008 mm Hg)
  Log Koa (Koawin est  ): 14.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  57.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.954 
       Mackay model           :  0.978 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.8630 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.397 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3812
      Log Koc:  3.581 

 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 = 0.450 (BCF = 2.816)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.225E+010  hours   (1.76E+009 days)
    Half-Life from Model Lake : 4.609E+011  hours   (1.92E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       1.08e-005       2.79         1000       
   Water     19.7            360          1000       
   Soil      80.2            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 742 hr

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