ChemSpider 2D Image | Cyclohexyl anthranilate | C13H17NO2

Cyclohexyl anthranilate

  • Molecular FormulaC13H17NO2
  • Average mass219.280 Da
  • Monoisotopic mass219.125931 Da
  • ChemSpider ID22918

More details:

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

231-920-2 [EINECS]
2-Aminobenzoate de cyclohexyle [French] [ACD/IUPAC Name]
2-Aminobenzoic acid cyclohexyl ester
7779-16-0 [RN]
Benzoic acid, 2-amino-, cyclohexyl ester [ACD/Index Name]
Cyclohexyl 2-aminobenzoate [ACD/IUPAC Name]
Cyclohexyl anthranilate
Cyclohexyl-2-aminobenzoat [German] [ACD/IUPAC Name]
[7779-16-0] [RN]
Anthranilic acid, cyclohexyl ester
More...

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

LDE0728B6A [DBID]
AI3-03469 [DBID]
CCRIS 6007 [DBID]
FEMA No. 2350 [DBID]
MFCD00036492 [DBID]
UNII:LDE0728B6A [DBID]
UNII-LDE0728B6A [DBID]
ZINC02036801 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.2±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 192.3±17.9 °C
Index of Refraction: 1.560
Molar Refractivity: 62.6±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 301.79
ACD/KOC (pH 5.5): 2072.62
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.93
ACD/KOC (pH 7.4): 2073.58
Polar Surface Area: 52 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 193.6±5.0 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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000209 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):  4.658
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  113.94 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 :   2.23E-008  atm-m3/mole
   Group Method:   7.56E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -6.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5836
   Biowin2 (Non-Linear Model)     :   0.8877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6519  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3898
   Biowin6 (MITI Non-Linear Model):   0.2590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2122
 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):  0.0279 Pa (0.000209 mm Hg)
  Log Koa (Koawin est  ): 10.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000108 
       Octanol/air (Koa) model:  0.00912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00387 
       Mackay model           :  0.00854 
       Octanol/air (Koa) model:  0.422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.8909 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00621 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  467.2
      Log Koc:  2.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.417E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.332  years  
  Kb Half-Life at pH 7:      23.323  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.791 (BCF = 618.7)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.147E+005  hours   (4779 days)
    Half-Life from Model Lake : 1.251E+006  hours   (5.213E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0328          2.34         1000       
   Water     11.8            900          1000       
   Soil      78.7            1.8e+003     1000       
   Sediment  9.47            8.1e+003     0          
     Persistence Time: 1.61e+003 hr

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