ChemSpider 2D Image | BUTYLPHENYL METHYLPROPIONAL METHYL ANTHRANILATE | C22H27NO2

BUTYLPHENYL METHYLPROPIONAL METHYL ANTHRANILATE

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID58339

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-{2-Méthyl-3-[4-(2-méthyl-2-propanyl)phényl]propylidène}amino]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(1E)-3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropylidene]amino]-, methyl ester [ACD/Index Name]
BUTYLPHENYL METHYLPROPIONAL METHYL ANTHRANILATE
Methyl 2-[(E)-{2-methyl-3-[4-(2-methyl-2-propanyl)phenyl]propylidene}amino]benzoate [ACD/IUPAC Name]
methyl 2-[[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropylidene]amino]benzoate
Methyl-2-[(E)-{2-methyl-3-[4-(2-methyl-2-propanyl)phenyl]propyliden}amino]benzoat [German] [ACD/IUPAC Name]
Anthranilic acid, N-(3-(p-tert-butylphenyl)-2-methylpropylidene)-, methyl ester
BENZOIC ACID 2-[[3-[4-(1,1-DIMETHYLETHYL)PHENYL]-2-METHYLPROPYLIDENE] AMINO]- METHYL ESTER
Benzoic acid, 2-((3-(4-(1,1-dimethylethyl)phenyl)-2-methylpropylidene)amino)-, methyl ester
Benzoic acid,2-[[3-[4-(1,1-dimethylethyl)phenyl]-2-methylpropylidene]amino]-, methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3PWS757043 [DBID]
UNII:3PWS757043 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 471.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.5±3.0 kJ/mol
Flash Point: 171.9±23.2 °C
Index of Refraction: 1.524
Molar Refractivity: 103.7±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.94
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47093.79
ACD/KOC (pH 5.5): 76451.61
ACD/LogD (pH 7.4): 6.47
ACD/BCF (pH 7.4): 48277.30
ACD/KOC (pH 7.4): 78372.91
Polar Surface Area: 39 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 33.5±7.0 dyne/cm
Molar Volume: 339.2±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) =  6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03E-007  (Modified Grain method)
    Subcooled liquid VP: 4.47E-006 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):  0.02806
       log Kow used: 6.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13441 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.795E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.35  (KowWin est)
  Log Kaw used:  -3.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.155
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6318
   Biowin2 (Non-Linear Model)     :   0.7595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3067  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0303
   Biowin6 (MITI Non-Linear Model):   0.0256
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9411
 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):  0.000596 Pa (4.47E-006 mm Hg)
  Log Koa (Koawin est  ): 10.155
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00503 
       Octanol/air (Koa) model:  0.00351 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.154 
       Mackay model           :  0.287 
       Octanol/air (Koa) model:  0.219 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6423 E-12 cm3/molecule-sec
      Half-Life =     0.784 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.22 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.917E+005
      Log Koc:  5.593 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.186 (BCF = 1.536e+004)
       log Kow used: 6.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      282.7  hours   (11.78 days)
    Half-Life from Model Lake :       3238  hours   (134.9 days)

 Removal In Wastewater Treatment:
    Total removal:              93.19  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.41  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       0.22            18.8         1000       
   Water     2.89            900          1000       
   Soil      33.3            1.8e+003     1000       
   Sediment  63.6            8.1e+003     0          
     Persistence Time: 2.86e+003 hr

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