ChemSpider 2D Image | Citronellyl anthranilate | C17H25NO2

Citronellyl anthranilate

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID98418

More details:

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

271-433-2 [EINECS]
2-Aminobenzoate de 3,7-diméthyl-6-octén-1-yle [French] [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl 2-aminobenzoate [ACD/IUPAC Name]
3,7-Dimethyl-6-octen-1-yl-2-aminobenzoat [German] [ACD/IUPAC Name]
3,7-Dimethyloct-6-en-1-yl 2-aminobenzoate
68555-57-7 [RN]
6-Octen-1-ol, 3,7-dimethyl-, 2-aminobenzoate [ACD/Index Name]
Citronellyl anthranilate
3,7-Dimethyl-6-octen-1-ol-2-aminobenzoate
3,7-Dimethyl-6-octenyl 2-aminobenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

151μ54E8I [DBID]
UNII:151μ54E8I [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: 399.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 233.1±20.7 °C
Index of Refraction: 1.529
Molar Refractivity: 83.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.14
ACD/LogD (pH 5.5): 5.32
ACD/BCF (pH 5.5): 6453.77
ACD/KOC (pH 5.5): 18560.84
ACD/LogD (pH 7.4): 5.32
ACD/BCF (pH 7.4): 6456.78
ACD/KOC (pH 7.4): 18569.50
Polar Surface Area: 52 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 272.0±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) =  6.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35E-006  (Modified Grain method)
    Subcooled liquid VP: 3.11E-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):  0.05257
       log Kow used: 6.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.9305 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 :   1.63E-007  atm-m3/mole
   Group Method:   4.35E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.309E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.45  (KowWin est)
  Log Kaw used:  -5.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.626
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5569
   Biowin2 (Non-Linear Model)     :   0.7808
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5958  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5710  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2662
   Biowin6 (MITI Non-Linear Model):   0.1172
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0257
 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):  0.00415 Pa (3.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.626
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000723 
       Octanol/air (Koa) model:  0.104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0255 
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  0.892 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.8858 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.981 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3894
      Log Koc:  3.590 

 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 = 4.268 (BCF = 1.855e+004)
       log Kow used: 6.45 (estimated)

 Volatilization from Water:
    Henry LC:  4.35E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.234E+004  hours   (930.7 days)
    Half-Life from Model Lake : 2.438E+005  hours   (1.016E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.36  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.59  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       0.0078          0.482        1000       
   Water     2.74            900          1000       
   Soil      31.5            1.8e+003     1000       
   Sediment  65.7            8.1e+003     0          
     Persistence Time: 2.84e+003 hr

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