ChemSpider 2D Image | N-(4-Isopropoxybenzyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide | C22H27NO3

N-(4-Isopropoxybenzyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide

  • Molecular FormulaC22H27NO3
  • Average mass353.455 Da
  • Monoisotopic mass353.199097 Da
  • ChemSpider ID1241763

More details:

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

2H-Pyran-4-carboxamide, tetrahydro-N-[[4-(1-methylethoxy)phenyl]methyl]-4-phenyl- [ACD/Index Name]
N-(4-Isopropoxybenzyl)-4-phenyltetrahydro-2H-pyran-4-carboxamid [German] [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-4-phenyltetrahydro-2H-pyran-4-carboxamide [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-4-phényltétrahydro-2H-pyrane-4-carboxamide [French] [ACD/IUPAC Name]
4-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]oxane-4-carboxamide
4-phenyl-N-[4-(propan-2-yloxy)benzyl]tetrahydro-2H-pyran-4-carboxamide
4-PHENYL-N-{[4-(PROPAN-2-YLOXY)PHENYL]METHYL}OXANE-4-CARBOXAMIDE
4-Phenyl-tetrahydro-pyran-4-carboxylic acid 4-isopropoxy-benzylamide
698980-68-6 [RN]
N-[(4-ISOPROPOXYPHENYL)METHYL]-4-PHENYLOXANE-4-CARBOXAMIDE
More...

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

A3666/0155397 [DBID]
ZINC01428204 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 560.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.3±3.0 kJ/mol
Flash Point: 292.5±30.1 °C
Index of Refraction: 1.555
Molar Refractivity: 102.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 806.06
ACD/KOC (pH 5.5): 4187.71
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 806.06
ACD/KOC (pH 7.4): 4187.72
Polar Surface Area: 48 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 318.3±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.45E-010  (Modified Grain method)
    Subcooled liquid VP: 2.48E-008 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):  1.549
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.1621 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.356E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.174
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5181
   Biowin2 (Non-Linear Model)     :   0.3955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1069  (months      )
   Biowin4 (Primary Survey Model) :   3.4620  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0989
   Biowin6 (MITI Non-Linear Model):   0.0344
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5983
 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):  3.31E-006 Pa (2.48E-008 mm Hg)
  Log Koa (Koawin est  ): 16.174
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  3.66E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.5062 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.018E+004
      Log Koc:  4.480 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.529 (BCF = 337.9)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.334E+010  hours   (1.806E+009 days)
    Half-Life from Model Lake : 4.728E+011  hours   (1.97E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       5.98e-006       2.81         1000       
   Water     8.23            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.91            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

Click to predict properties on the Chemicalize site


Advertisement