ChemSpider 2D Image | Damascenine | C10H13NO3

Damascenine

  • Molecular FormulaC10H13NO3
  • Average mass195.215 Da
  • Monoisotopic mass195.089539 Da
  • ChemSpider ID20085

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

2-(Methylamino)-m-anisic Acid Methyl Ester
2TU4DLG5R3
3-Méthoxy-2-(méthylamino)benzoate de méthyle [French] [ACD/IUPAC Name]
3-Methoxy-2-(methylamino)benzoic acid methyl ester
483-64-7 [RN]
Benzoic acid, 3-methoxy-2-(methylamino)-, methyl ester [ACD/Index Name]
Damascenine [Wiki]
Methyl 2-(Methylamino)-3-methoxybenzoate
Methyl 3-methoxy-2-(methylamino)benzoate [ACD/IUPAC Name]
Methyl-3-methoxy-2-(methylamino)benzoat [German] [ACD/IUPAC Name]
More...

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

C10588 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 270.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 122.8±21.8 °C
Index of Refraction: 1.549
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.88
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 92.50
ACD/KOC (pH 5.5): 888.72
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 92.66
ACD/KOC (pH 7.4): 890.27
Polar Surface Area: 48 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 170.8±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  283.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00185  (Modified Grain method)
    Subcooled liquid VP: 0.00463 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):  156.6
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1655.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.035E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -7.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7269
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7638  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5385
   Biowin6 (MITI Non-Linear Model):   0.4628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3831
 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):  0.617 Pa (0.00463 mm Hg)
  Log Koa (Koawin est  ): 10.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E-006 
       Octanol/air (Koa) model:  0.00293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000389 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1670 E-12 cm3/molecule-sec
      Half-Life =     0.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.060 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.59
      Log Koc:  1.354 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.142E-002  L/mol-sec
  Kb Half-Life at pH 8:     112.327  days   
  Kb Half-Life at pH 7:       3.075  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.528 (BCF = 33.7)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.145E+005  hours   (2.144E+004 days)
    Half-Life from Model Lake : 5.613E+006  hours   (2.339E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.0121          18.1         1000       
   Water     13.4            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.24            8.1e+003     0          
     Persistence Time: 1.74e+003 hr




                    

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