ChemSpider 2D Image | N-(3,4-Dimethoxybenzyl)-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-furamide | C29H35NO5

N-(3,4-Dimethoxybenzyl)-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-furamide

  • Molecular FormulaC29H35NO5
  • Average mass477.592 Da
  • Monoisotopic mass477.251526 Da
  • ChemSpider ID3063221

More details:

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

2-Furancarboxamide, N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(tetrahydro-2,2-dimethyl-4-phenyl-2H-pyran-4-yl)ethyl]- [ACD/Index Name]
N-(3,4-Dimethoxybenzyl)-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-furamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethoxybenzyl)-N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-2-furamide [ACD/IUPAC Name]
N-(3,4-Diméthoxybenzyl)-N-[2-(2,2-diméthyl-4-phényltétrahydro-2H-pyran-4-yl)éthyl]-2-furamide [French] [ACD/IUPAC Name]
N-[(3,4-Dimethoxyphenyl)methyl]-N-[2-(2,2-dimethyl-4-phenyl-oxan-4-yl)ethyl]furan-2-carboxamide

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

nchembio852-comp22 [DBID]
nchembio852-compR22 [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: 612.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 323.9±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 135.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.27
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5685.17
ACD/KOC (pH 5.5): 16952.63
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5685.17
ACD/KOC (pH 7.4): 16952.63
Polar Surface Area: 61 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 43.2±3.0 dyne/cm
Molar Volume: 427.3±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.86E-012  (Modified Grain method)
    Subcooled liquid VP: 4.54E-010 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):  0.03279
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.565E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.578
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4070
   Biowin2 (Non-Linear Model)     :   0.1595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5624  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2066  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1394
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7667
 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):  6.05E-008 Pa (4.54E-010 mm Hg)
  Log Koa (Koawin est  ): 18.578
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.6 
       Octanol/air (Koa) model:  9.29E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0496 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.86E+005
      Log Koc:  5.587 

 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 = 3.341 (BCF = 2195)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.113E+012  hours   (4.636E+010 days)
    Half-Life from Model Lake : 1.214E+013  hours   (5.057E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       4.95e-006       1.97         1000       
   Water     2.45            4.32e+003    1000       
   Soil      77.2            8.64e+003    1000       
   Sediment  20.4            3.89e+004    0          
     Persistence Time: 1.02e+004 hr

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