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Search term: PXWNBAGCFUDYBE (Found by InChIKey (skeleton match))

ChemSpider 2D Image | CB3720000 | C15H15NO2

CB3720000

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID8296

More details:






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

Phenylethyl anthranilate
133-18-6 [RN]
205-098-0 [EINECS]
2-Aminobenzoate de 2-phényléthyle [French] [ACD/IUPAC Name]
2-Phenylethyl 2-aminobenzoate [ACD/IUPAC Name]
2-Phenylethyl-2-aminobenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-amino-, 2-phenylethyl ester [ACD/Index Name]
Benzyl carbinyl anthranilate
CB3720000
MFCD00025190
More...

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

2859 [DBID]
8HBK71OD81 [DBID]
AI3-36132 [DBID]
CCRIS 4695 [DBID]
FEMA No. 2859 [DBID]
NCGC00091901-01 [DBID]
NSC 66441 [DBID]
NSC66441 [DBID]
UNII:8HBK71OD81 [DBID]
UNII-8HBK71OD81 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2144 (estimated with error: 89) NIST Spectra mainlib_290560, replib_76013
      2080 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 13 min; CAS no: 133186; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Verma, S.C.; Dhawan, S.; Khan, M.; Ramesh, S.; Singh, S.C.; Yadav, A.; Srivastava, S.K., Essential oil composition of Murraya exotica from the plains of northern India, Flavour Fragr. J., 21, 2006, 140-142.) NIST Spectra nist ri
      2088 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.55 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 220 C; End time: 15 min; CAS no: 133186; Active phase: BP-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Raina, V.K.; Srivastava, S.K.; Aggarwal, K.K.; Ramesh, S.; Kumar, S., Essential oil composition of Cinnamomum zeylanicum Blume leaves from Little Andaman, India, Flavour Fragr. J., 16, 2001, 374-376.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2091 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 133186; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2120 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; Start time: 4 min; CAS no: 133186; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Salehi, P.; Sefidkon, F.; Bazzaz Tolami, L.; Sonboli, A., Essential oil composition of Salvia palaestina Benth. from Iran, Flavour Fragr. J., 20, 2005, 525-527.) NIST Spectra nist ri
    • Retention Index (Linear):

      2088 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Start T: 75 C; End T: 228 C; CAS no: 133186; Active phase: SE-30; Substrate: Celite; Data type: Linear RI; Authors: van den Dool, H.; Kratz, P. Dec., A generalization of the retention index system including linear temperature programmed gas-liquid partition chromatography, J. Chromatogr., 11, 1963, 463-471.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 403.7±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 236.1±21.5 °C
Index of Refraction: 1.607
Molar Refractivity: 71.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.67
ACD/BCF (pH 5.5): 359.57
ACD/KOC (pH 5.5): 2349.50
ACD/LogD (pH 7.4): 3.67
ACD/BCF (pH 7.4): 359.73
ACD/KOC (pH 7.4): 2350.56
Polar Surface Area: 52 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 206.8±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-006  (Modified Grain method)
    Subcooled liquid VP: 3.49E-005 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):  4.073
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.7187 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   2.08E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.494E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7559
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5566  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2480
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0064
 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):  0.00465 Pa (3.49E-005 mm Hg)
  Log Koa (Koawin est  ): 11.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000645 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0228 
       Mackay model           :  0.049 
       Octanol/air (Koa) model:  0.914 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.6305 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.011 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0359 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1589
      Log Koc:  3.201 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.656E-002  L/mol-sec
  Kb Half-Life at pH 8:     172.299  days   
  Kb Half-Life at pH 7:       4.717  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.737 (BCF = 545.8)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.372E+006  hours   (1.822E+005 days)
    Half-Life from Model Lake :  4.77E+007  hours   (1.987E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00146         6.02         1000       
   Water     10.1            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  6.94            8.1e+003     0          
     Persistence Time: 1.97e+003 hr




                    

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