ChemSpider 2D Image | cyclamen aldehyde methyl anthranilate | C21H25NO2

cyclamen aldehyde methyl anthranilate

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID91764
  • Double-bond stereo - Double-bond stereo


More details:






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

2-{(E)-[3-(4-Isopropylphényl)-2-méthylpropylidène]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
91-50-9 [RN]
Benzoic acid, 2-((2-methyl-3-(4-(1-methylethyl)phenyl)propylidene)amino)-, methyl ester
Benzoic acid, 2-[[(1E)-2-methyl-3-[4-(1-methylethyl)phenyl]propylidene]amino]-, methyl ester [ACD/Index Name]
cyclamen aldehyde methyl anthranilate
Methyl 2-((2-methyl-3-(4-(1-methylethyl)phenyl)propylidene)amino)benzoate
Methyl 2-{(E)-[3-(4-isopropylphenyl)-2-methylpropylidene]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{(E)-[3-(4-isopropylphenyl)-2-methylpropyliden]amino}benzoat [German] [ACD/IUPAC Name]
2-((2-Methyl-3-(4-(1-methylethyl)phenyl)propylidene)amino)benzoic acid, methyl ester
97461-38-6 [RN]
More...

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

78J2J6IE6R [DBID]
UNII:78J2J6IE6R [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 461.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 173.6±23.2 °C
Index of Refraction: 1.532
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.00
ACD/BCF (pH 5.5): 21305.92
ACD/KOC (pH 5.5): 43339.10
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21831.53
ACD/KOC (pH 7.4): 44408.27
Polar Surface Area: 39 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 34.1±7.0 dyne/cm
Molar Volume: 318.6±7.0 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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.66E-007  (Modified Grain method)
    Subcooled liquid VP: 6.63E-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):  0.08299
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30205 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.89E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.902E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -3.928  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8771
   Biowin2 (Non-Linear Model)     :   0.9747
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4749  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0058
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6086
 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):  0.000884 Pa (6.63E-006 mm Hg)
  Log Koa (Koawin est  ): 9.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00339 
       Octanol/air (Koa) model:  0.00161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.109 
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.4330 E-12 cm3/molecule-sec
      Half-Life =     0.693 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.317 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.711E+005
      Log Koc:  5.433 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.837 (BCF = 6873)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.89E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      366.2  hours   (15.26 days)
    Half-Life from Model Lake :       4145  hours   (172.7 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.85  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       0.246           16.6         1000       
   Water     4.52            900          1000       
   Soil      38.6            1.8e+003     1000       
   Sediment  56.7            8.1e+003     0          
     Persistence Time: 2.41e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement