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Search term: MF = 'C_{19}H_{21}NO_{2}'

ChemSpider 2D Image | N-(3-Methylbutyl)-9H-xanthene-9-carboxamide | C19H21NO2

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

  • Molecular FormulaC19H21NO2
  • Average mass295.375 Da
  • Monoisotopic mass295.157227 Da
  • ChemSpider ID650319

More details:






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

9H-Xanthene-9-carboxamide, N-(3-methylbutyl)- [ACD/Index Name]
N-(3-Methylbutyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(3-Methylbutyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(3-Méthylbutyl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
349146-10-7 [RN]
9H-Xanthene-9-carboxylic acid (3-methyl-butyl)-amide
AC1LEY8O
AGN-PC-0JVSBM
CHEMBL1715607
MFCD02008076
More...

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

AJ-292/14925697 [DBID]
BAS 02066844 [DBID]
ChemDiv3_001689 [DBID]
ZINC00183863 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 466.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±28.7 °C
Index of Refraction: 1.572
Molar Refractivity: 86.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 4.11
ACD/BCF (pH 5.5): 787.34
ACD/KOC (pH 5.5): 4117.88
ACD/LogD (pH 7.4): 4.11
ACD/BCF (pH 7.4): 787.34
ACD/KOC (pH 7.4): 4117.89
Polar Surface Area: 38 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 263.6±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.84E-009  (Modified Grain method)
    Subcooled liquid VP: 3.34E-007 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):  0.0762
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.5137 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.979E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -8.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0037
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3592  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2602
   Biowin6 (MITI Non-Linear Model):   0.1454
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6716
 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):  4.45E-005 Pa (3.34E-007 mm Hg)
  Log Koa (Koawin est  ): 13.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  8.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.709 
       Mackay model           :  0.843 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6411 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.776 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.284E+005
      Log Koc:  5.359 

 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 = 3.018 (BCF = 1043)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.037E+007  hours   (8.487E+005 days)
    Half-Life from Model Lake : 2.222E+008  hours   (9.259E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.00138         9.29         1000       
   Water     8.92            900          1000       
   Soil      77              1.8e+003     1000       
   Sediment  14.1            8.1e+003     0          
     Persistence Time: 2.13e+003 hr




                    

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