ChemSpider 2D Image | N-(3-Butoxypropyl)-9H-xanthene-9-carboxamide | C21H25NO3

N-(3-Butoxypropyl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC21H25NO3
  • Average mass339.428 Da
  • Monoisotopic mass339.183441 Da
  • ChemSpider ID1711634

More details:






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

9H-Xanthene-9-carboxamide, N-(3-butoxypropyl)- [ACD/Index Name]
N-(3-Butoxypropyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(3-Butoxypropyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(3-Butoxypropyl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
9H-Xanthene-9-carboxylic acid (3-butoxy-propyl)-amide
MFCD03043017
N-(3-butoxypropyl)xanthen-9-ylcarboxamide

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

BAS 03587732 [DBID]
EU-0045913 [DBID]
ZINC02991652 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 515.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 265.7±30.1 °C
Index of Refraction: 1.559
Molar Refractivity: 97.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.91
ACD/LogD (pH 5.5): 4.58
ACD/BCF (pH 5.5): 1772.45
ACD/KOC (pH 5.5): 7360.84
ACD/LogD (pH 7.4): 4.58
ACD/BCF (pH 7.4): 1772.46
ACD/KOC (pH 7.4): 7360.85
Polar Surface Area: 48 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 302.6±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.98E-010  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  0.06211
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.143E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -10.504  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.134
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7437
   Biowin2 (Non-Linear Model)     :   0.8928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5515  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8314  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3785
   Biowin6 (MITI Non-Linear Model):   0.2055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8972
 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):  3.88E-006 Pa (2.91E-008 mm Hg)
  Log Koa (Koawin est  ): 15.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  334 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.8807 E-12 cm3/molecule-sec
      Half-Life =     0.228 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.738 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.301E+004
      Log Koc:  4.969 

 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 = 2.864 (BCF = 730.7)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  7.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+009  hours   (5.86E+007 days)
    Half-Life from Model Lake : 1.534E+010  hours   (6.393E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000224        5.48         1000       
   Water     9.64            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.71            8.1e+003     0          
     Persistence Time: 2.03e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement