ChemSpider 2D Image | N'-(2-(diethylamino)acetyl)-2-hydroxy-N'-o-tolyl-2,2-dip-tolylacetohydrazide | C29H35N3O3

N'-(2-(diethylamino)acetyl)-2-hydroxy-N'-o-tolyl-2,2-dip-tolylacetohydrazide

  • Molecular FormulaC29H35N3O3
  • Average mass473.607 Da
  • Monoisotopic mass473.267853 Da
  • ChemSpider ID2003824

More details:

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

N'-(2-(diethylamino)acetyl)-2-hydroxy-N'-o-tolyl-2,2-dip-tolylacetohydrazide
N'-[(Diethylamino)acetyl]-2-hydroxy-N'-(2-methylphenyl)-2,2-bis(4-methylphenyl)acetohydrazid [German] [ACD/IUPAC Name]
N'-[(Diethylamino)acetyl]-2-hydroxy-N'-(2-methylphenyl)-2,2-bis(4-methylphenyl)acetohydrazide [ACD/IUPAC Name]
N'-[2-(Diéthylamino)acétyl]-2-hydroxy-N'-(2-méthylphényl)-2,2-bis(4-méthylphényl)acétohydrazide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 140.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 2.17
ACD/BCF (pH 5.5): 8.17
ACD/KOC (pH 5.5): 39.32
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 372.69
ACD/KOC (pH 7.4): 1794.26
Polar Surface Area: 73 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 407.8±3.0 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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-018  (Modified Grain method)
    Subcooled liquid VP: 9.82E-016 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):  0.72
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  262.72 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.348E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -11.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.630
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2969
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4611  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5174  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7150
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9147
 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):  1.31E-013 Pa (9.82E-016 mm Hg)
  Log Koa (Koawin est  ): 15.630
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+007 
       Octanol/air (Koa) model:  1.05E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.7037 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.626E+005
      Log Koc:  5.211 

 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 = 2.155 (BCF = 142.8)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.334E+010  hours   (1.806E+009 days)
    Half-Life from Model Lake : 4.728E+011  hours   (1.97E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0195          2.08         1000       
   Water     6.71            4.32e+003    1000       
   Soil      92              8.64e+003    1000       
   Sediment  1.31            3.89e+004    0          
     Persistence Time: 4.56e+003 hr

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