ChemSpider 2D Image | ?-naphthyl anthranilate | C17H13NO2

?-naphthyl anthranilate

  • Molecular FormulaC17H13NO2
  • Average mass263.291 Da
  • Monoisotopic mass263.094635 Da
  • ChemSpider ID56029

More details:

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

?-naphthyl anthranilate
264-155-8 [EINECS]
2-Aminobenzoate de 2-naphtyle [French] [ACD/IUPAC Name]
2-Aminobenzoic acid naphthalen-2-yl ester
2-Naphthalenol, 2-(2-aminobenzoate)
2-Naphthalenol, 2-aminobenzoate [ACD/Index Name]
2-Naphthyl 2-aminobenzoate [ACD/IUPAC Name]
2-Naphthyl O-aminobenzoate
2-Naphthyl-2-aminobenzoat [German] [ACD/IUPAC Name]
63449-68-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

QXZ17SDD9L [DBID]
CCRIS 4693 [DBID]
FEMA No. 2767 [DBID]
UNII:QXZ17SDD9L [DBID]
UNII-QXZ17SDD9L [DBID]
ZINC01850213 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 476.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 288.8±21.5 °C
Index of Refraction: 1.690
Molar Refractivity: 80.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 825.72
ACD/KOC (pH 5.5): 4260.13
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 826.01
ACD/KOC (pH 7.4): 4261.67
Polar Surface Area: 52 Å2
Polarizability: 31.7±0.5 10-24cm3
Surface Tension: 56.8±3.0 dyne/cm
Molar Volume: 209.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.86E-008  (Modified Grain method)
    Subcooled liquid VP: 2.43E-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):  2.1
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.228 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 :   4.43E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.627E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -7.742  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5626
   Biowin2 (Non-Linear Model)     :   0.8088
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6226  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5884  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2053
   Biowin6 (MITI Non-Linear Model):   0.0735
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3196
 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):  0.000324 Pa (2.43E-006 mm Hg)
  Log Koa (Koawin est  ): 12.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00926 
       Octanol/air (Koa) model:  0.619 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4064 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5188
      Log Koc:  3.715 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.080E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.660  days   
  Kb Half-Life at pH 7:     196.599  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.886 (BCF = 769.6)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  4.43E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.145E+006  hours   (8.936E+004 days)
    Half-Life from Model Lake :  2.34E+007  hours   (9.748E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.00396         2.13         1000       
   Water     9.77            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  10.5            8.1e+003     0          
     Persistence Time: 1.98e+003 hr

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