ChemSpider 2D Image | N-(4-Isopropoxybenzyl)-N-[3-(4-isopropoxyphenyl)-4-methylpentyl]-2-furamide | C30H39NO4

N-(4-Isopropoxybenzyl)-N-[3-(4-isopropoxyphenyl)-4-methylpentyl]-2-furamide

  • Molecular FormulaC30H39NO4
  • Average mass477.635 Da
  • Monoisotopic mass477.287903 Da
  • ChemSpider ID2544320

More details:






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

2-Furancarboxamide, N-[[4-(1-methylethoxy)phenyl]methyl]-N-[4-methyl-3-[4-(1-methylethoxy)phenyl]pentyl]- [ACD/Index Name]
N-(4-Isopropoxybenzyl)-N-[3-(4-isopropoxyphenyl)-4-methylpentyl]-2-furamid [German] [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-N-[3-(4-isopropoxyphenyl)-4-methylpentyl]-2-furamide [ACD/IUPAC Name]
N-(4-Isopropoxybenzyl)-N-[3-(4-isopropoxyphényl)-4-méthylpentyl]-2-furamide [French] [ACD/IUPAC Name]
673440-42-1 [RN]
C30H39NO4
N-[4-methyl-3-(4-propan-2-yloxyphenyl)pentyl]-N-[(4-propan-2-yloxyphenyl)methyl]furan-2-carboxamide

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

Density: 1.1±0.1 g/cm3
Boiling Point: 605.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 320.1±31.5 °C
Index of Refraction: 1.542
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.62
ACD/LogD (pH 5.5): 6.82
ACD/BCF (pH 5.5): 89431.77
ACD/KOC (pH 5.5): 121858.94
ACD/LogD (pH 7.4): 6.82
ACD/BCF (pH 7.4): 89431.77
ACD/KOC (pH 7.4): 121858.94
Polar Surface Area: 52 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 447.4±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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.33E-012  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  0.0003523
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5117e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.486E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.55  (KowWin est)
  Log Kaw used:  -9.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0488
   Biowin2 (Non-Linear Model)     :   0.9819
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8983  (months      )
   Biowin4 (Primary Survey Model) :   3.4497  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2175
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4372
 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):  2.07E-007 Pa (1.55E-009 mm Hg)
  Log Koa (Koawin est  ): 17.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.5 
       Octanol/air (Koa) model:  6.85E+004 
   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 = 143.9410 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.036E+006
      Log Koc:  6.781 

 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 = 4.051 (BCF = 1.126e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.114E+008  hours   (1.714E+007 days)
    Half-Life from Model Lake : 4.488E+009  hours   (1.87E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.00446         1.78         1000       
   Water     1.25            1.44e+003    1000       
   Soil      39.3            2.88e+003    1000       
   Sediment  59.5            1.3e+004     0          
     Persistence Time: 5.73e+003 hr




                    

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