ChemSpider 2D Image | (3E)-3-{[(4-tert-Butylphenoxy)acetyl]hydrazono}-N-(3-methoxypropyl)butanamide | C20H31N3O4

(3E)-3-{[(4-tert-Butylphenoxy)acetyl]hydrazono}-N-(3-methoxypropyl)butanamide

  • Molecular FormulaC20H31N3O4
  • Average mass377.478 Da
  • Monoisotopic mass377.231445 Da
  • ChemSpider ID4797112
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-{[(4-tert-Butylphenoxy)acetyl]hydrazono}-N-(3-methoxypropyl)butanamide
(3E)-N-(3-Methoxypropyl)-3-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}hydrazono)butanamid [German] [ACD/IUPAC Name]
(3E)-N-(3-Methoxypropyl)-3-({[4-(2-methyl-2-propanyl)phenoxy]acetyl}hydrazono)butanamide [ACD/IUPAC Name]
(3E)-N-(3-Méthoxypropyl)-3-({2-[4-(2-méthyl-2-propanyl)phénoxy]acétyl}hydrazono)butanamide [French] [ACD/IUPAC Name]
Acetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-, 2-[(1E)-3-[(3-methoxypropyl)amino]-1-methyl-3-oxopropylidene]hydrazide [ACD/Index Name]
(3E)-3-[[2-(4-tert-butylphenoxy)acetyl]hydrazinylidene]-N-(3-methoxypropyl)butanamide
(3E)-3-{[2-(4-TERT-BUTYLPHENOXY)ACETAMIDO]IMINO}-N-(3-METHOXYPROPYL)BUTANAMIDE
(3E)-3-{2-[(4-tert-butylphenoxy)acetyl]hydrazinylidene}-N-(3-methoxypropyl)butanamide
3-{[2-(4-tert-Butyl-phenoxy)-acetyl]-hydrazono}-N-(3-methoxy-propyl)-butyramide
471274-01-8 [RN]

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: 1.517
Molar Refractivity: 105.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.85
ACD/KOC (pH 5.5): 273.84
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.85
ACD/KOC (pH 7.4): 273.83
Polar Surface Area: 89 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 348.6±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-012  (Modified Grain method)
    Subcooled liquid VP: 5.14E-010 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):  8.624
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  550.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.250E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -11.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3786
   Biowin2 (Non-Linear Model)     :   0.0715
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0319  (months      )
   Biowin4 (Primary Survey Model) :   3.4225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2621
   Biowin6 (MITI Non-Linear Model):   0.0412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7949
 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):  6.85E-008 Pa (5.14E-010 mm Hg)
  Log Koa (Koawin est  ): 14.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  43.8 
       Octanol/air (Koa) model:  186 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1699 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.169 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    :  5396
      Log Koc:  3.732 

 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 = 1.725 (BCF = 53.04)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.5E+010  hours   (1.042E+009 days)
    Half-Life from Model Lake : 2.727E+011  hours   (1.136E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.000635        4.34         1000       
   Water     10.1            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.363           1.3e+004     0          
     Persistence Time: 2.73e+003 hr




                    

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