ChemSpider 2D Image | Pentyl 2-aminobenzoate | C12H17NO2

Pentyl 2-aminobenzoate

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID90801

More details:






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

250-049-9 [EINECS]
2-Aminobenzoate de pentyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-, pentyl ester [ACD/Index Name]
Pentyl 2-aminobenzoate [ACD/IUPAC Name]
Pentyl-2-aminobenzoat [German] [ACD/IUPAC Name]
30100-15-3 [RN]
76691-34-4 [RN]
Amyl anthranilate
ANTHRANILIC ACID AMYL ESTER
ORTHO AMINO AMYLBENZOATE
More...

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

AI3-36706 [DBID]
NSC309826 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1770 (estimated with error: 89) NIST Spectra mainlib_374541, replib_131792
    • Retention Index (Normal Alkane):

      1700 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 30100153; 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
      2510 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 30100153; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1753 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 30100153; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Todua, N.G., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 312.9±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 166.0±17.9 °C
Index of Refraction: 1.534
Molar Refractivity: 60.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.16
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 317.86
ACD/KOC (pH 5.5): 2150.99
ACD/LogD (pH 7.4): 3.60
ACD/BCF (pH 7.4): 318.01
ACD/KOC (pH 7.4): 2152.06
Polar Surface Area: 52 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 195.6±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000135  (Modified Grain method)
    Subcooled liquid VP: 0.000557 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):  9.814
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.664 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 :   3.81E-008  atm-m3/mole
   Group Method:   2.81E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.752E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -5.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6977
   Biowin2 (Non-Linear Model)     :   0.9834
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0447  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9383  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5125
   Biowin6 (MITI Non-Linear Model):   0.4949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0551
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0743 Pa (0.000557 mm Hg)
  Log Koa (Koawin est  ): 10.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04E-005 
       Octanol/air (Koa) model:  0.00268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00146 
       Mackay model           :  0.00322 
       Octanol/air (Koa) model:  0.177 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7788 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.9
      Log Koc:  2.394 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.556 (BCF = 360.2)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:     3E+004  hours   (1250 days)
    Half-Life from Model Lake : 3.274E+005  hours   (1.364E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.255           6.3          1000       
   Water     18.8            360          1000       
   Soil      76.9            720          1000       
   Sediment  3.97            3.24e+003    0          
     Persistence Time: 622 hr




                    

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