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Search term: MF = 'C_{16}H_{25}NO_{4}'

ChemSpider 2D Image | N-(3-Butoxypropyl)-2,6-dimethoxybenzamide | C16H25NO4

N-(3-Butoxypropyl)-2,6-dimethoxybenzamide

  • Molecular FormulaC16H25NO4
  • Average mass295.374 Da
  • Monoisotopic mass295.178345 Da
  • ChemSpider ID1711961

More details:






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

Benzamide, N-(3-butoxypropyl)-2,6-dimethoxy- [ACD/Index Name]
N-(3-Butoxypropyl)-2,6-dimethoxybenzamid [German] [ACD/IUPAC Name]
N-(3-Butoxypropyl)-2,6-dimethoxybenzamide [ACD/IUPAC Name]
N-(3-Butoxypropyl)-2,6-diméthoxybenzamide [French] [ACD/IUPAC Name]
432541-50-9 [RN]
N-(3-Butoxy-propyl)-2,6-dimethoxy-benzamide

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

ZINC02992146 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 213.3±28.7 °C
Index of Refraction: 1.496
Molar Refractivity: 82.8±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.73
ACD/KOC (pH 5.5): 384.98
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.73
ACD/KOC (pH 7.4): 384.98
Polar Surface Area: 57 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 283.2±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-008  (Modified Grain method)
    Subcooled liquid VP: 1.16E-006 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):  32.09
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82.763 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.609E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -10.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8420
   Biowin2 (Non-Linear Model)     :   0.9881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6656  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0406  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6743
   Biowin6 (MITI Non-Linear Model):   0.6030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3198
 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):  0.000155 Pa (1.16E-006 mm Hg)
  Log Koa (Koawin est  ): 13.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0194 
       Octanol/air (Koa) model:  8.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.412 
       Mackay model           :  0.608 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.2428 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.51 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  156.1
      Log Koc:  2.193 

 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 = 1.653 (BCF = 44.97)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.226E+009  hours   (5.107E+007 days)
    Half-Life from Model Lake : 1.337E+010  hours   (5.571E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.23  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.11  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       1.21e-005       1.09         1000       
   Water     12.6            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.329           8.1e+003     0          
     Persistence Time: 1.79e+003 hr




                    

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