ChemSpider 2D Image | 1-Methyl-4-piperidinyl 2-iodobenzoate | C13H16INO2

1-Methyl-4-piperidinyl 2-iodobenzoate

  • Molecular FormulaC13H16INO2
  • Average mass345.176 Da
  • Monoisotopic mass345.022552 Da
  • ChemSpider ID741546

More details:

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

1-Methyl-4-piperidinyl 2-iodobenzoate [ACD/IUPAC Name]
1-Methyl-4-piperidinyl-2-iodbenzoat [German] [ACD/IUPAC Name]
2-Iodobenzoate de 1-méthyl-4-pipéridinyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-iodo-, 1-methyl-4-piperidinyl ester [ACD/Index Name]
(1-methylpiperidin-4-yl) 2-iodobenzoate
1-methylpiperidin-4-yl 2-iodobenzoate
796888-21-6 [RN]
AC1LI4AR
AGN-PC-0JWZ55
AKOS003656979
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-365/41690497 [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: 363.9±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.0±3.0 kJ/mol
    Flash Point: 173.9±25.1 °C
    Index of Refraction: 1.618
    Molar Refractivity: 75.8±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 1.35
    ACD/BCF (pH 5.5): 1.90
    ACD/KOC (pH 5.5): 13.44
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 90.40
    ACD/KOC (pH 7.4): 638.76
    Polar Surface Area: 30 Å2
    Polarizability: 30.0±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 216.3±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-006  (Modified Grain method)
    Subcooled liquid VP: 7E-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):  70.73
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-009  atm-m3/mole
   Group Method:   9.09E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.317E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -6.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.264
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2065
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1636  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3153
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9688
 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):  0.00933 Pa (7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.264
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000321 
       Octanol/air (Koa) model:  0.00451 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0115 
       Mackay model           :  0.0251 
       Octanol/air (Koa) model:  0.265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.3269 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.319 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0183 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1920
      Log Koc:  3.283 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.590E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.290  years  
  Kb Half-Life at pH 7:      22.903  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.986 (BCF = 96.93)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.197E+006  hours   (4.986E+004 days)
    Half-Life from Model Lake : 1.305E+007  hours   (5.439E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       0.00644         2.64         1000       
   Water     12              900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.848           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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