ChemSpider 2D Image | Benzyl 6-amino-5-cyano-4-(2-iodophenyl)-2-methyl-4H-pyran-3-carboxylate | C21H17IN2O3

Benzyl 6-amino-5-cyano-4-(2-iodophenyl)-2-methyl-4H-pyran-3-carboxylate

  • Molecular FormulaC21H17IN2O3
  • Average mass472.276 Da
  • Monoisotopic mass472.028381 Da
  • ChemSpider ID3783811

More details:

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

4H-Pyran-3-carboxylic acid, 6-amino-5-cyano-4-(2-iodophenyl)-2-methyl-, phenylmethyl ester [ACD/Index Name]
6-Amino-5-cyano-4-(2-iodophényl)-2-méthyl-4H-pyrane-3-carboxylate de benzyle [French] [ACD/IUPAC Name]
Benzyl 6-amino-5-cyano-4-(2-iodophenyl)-2-methyl-4H-pyran-3-carboxylate [ACD/IUPAC Name]
Benzyl-6-amino-5-cyan-4-(2-iodphenyl)-2-methyl-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]
6-Amino-5-cyano-4-(2-iodo-phenyl)-2-methyl-4H-pyran-3-carboxylic acid benzyl ester
phenylmethyl 6-amino-5-cyano-4-(2-iodophenyl)-2-methyl-4H-pyran-3-carboxylate

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

A0565/0026098 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 606.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.1±3.0 kJ/mol
Flash Point: 320.4±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 110.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.00
ACD/BCF (pH 5.5): 644.48
ACD/KOC (pH 5.5): 3566.37
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 645.55
ACD/KOC (pH 7.4): 3572.29
Polar Surface Area: 85 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 64.9±5.0 dyne/cm
Molar Volume: 290.9±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.95E-012  (Modified Grain method)
    Subcooled liquid VP: 1.79E-009 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):  1.479
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.771 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.181E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -10.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.587
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2345
   Biowin2 (Non-Linear Model)     :   0.0072
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1313  (months      )
   Biowin4 (Primary Survey Model) :   3.1729  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6179
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1190
 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):  2.39E-007 Pa (1.79E-009 mm Hg)
  Log Koa (Koawin est  ): 14.587
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  94.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0225 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.604 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.450625 E-17 cm3/molecule-sec
      Half-Life =     0.154 Days (at 7E11 mol/cm3)
      Half-Life =      3.691 Hrs
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+004
      Log Koc:  4.129 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.545E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.356  years  
  Kb Half-Life at pH 7:      33.558  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.550 (BCF = 355.1)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.212E+009  hours   (5.049E+007 days)
    Half-Life from Model Lake : 1.322E+010  hours   (5.508E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.0034          1.72         1000       
   Water     8.53            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  4.35            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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