ChemSpider 2D Image | Butyl nicotinate | C10H13NO2

Butyl nicotinate

  • Molecular FormulaC10H13NO2
  • Average mass179.216 Da
  • Monoisotopic mass179.094635 Da
  • ChemSpider ID73402

More details:






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

230-064-7 [EINECS]
3-Pyridinecarboxylic acid, butyl ester [ACD/Index Name]
6938-06-3 [RN]
Butyl nicotinate [ACD/IUPAC Name]
Butyl-nicotinat [German] [ACD/IUPAC Name]
N-BUTYL NICOTINATE
Nicotinate de butyle [French] [ACD/IUPAC Name]
Nicotinic acid butyl ester
"NICOTINIC ACID, BUTYL ESTER"|BUTYL PYRIDINE-3-CARBOXYLATE
[6938-06-3] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LD3V8A23CV [DBID]
03.06.6938 [DBID]
AI3-15771 [DBID]
Ba 2674 [DBID]
BRN 0132654 [DBID]
CCRIS 4693 [DBID]
NSC 27863 [DBID]
NSC 53506 [DBID]
NSC27863 [DBID]
NSC53506 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1352 (estimated with error: 89) NIST Spectra mainlib_232293
    • Retention Index (Linear):

      1384 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.33 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 280 C; CAS no: 6938063; Active phase: OV-101; Carrier gas: H2; Data type: Linear RI; Authors: Schneider, K.; Neupert, M.; Spiteller, G.; Henning, H.V.; Matthaei, D.; Scheler, F., Gas Chromatography of Amino Acids in Urine and Haemofiltrate, J. Chromatogr., 345, 1985, 19-31.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 260.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 106.5±19.8 °C
Index of Refraction: 1.500
Molar Refractivity: 50.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.48
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.25
ACD/KOC (pH 5.5): 309.78
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.35
ACD/KOC (pH 7.4): 311.30
Polar Surface Area: 39 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 170.1±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) =  2.11
    Log Kow (Exper. database match) =  2.27
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00851  (Modified Grain method)
    BP  (exp database):  122-123 @ 8 mm Hg deg C
    Subcooled liquid VP: 0.0157 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):  639.9
       log Kow used: 2.27 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2610 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20558 mg/L
    Wat Sol (Exper. database match) =  2610.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-007  atm-m3/mole
   Group Method:   5.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.136E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (exp database)
  Log Kaw used:  -5.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7903
   Biowin2 (Non-Linear Model)     :   0.9914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0275  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0685  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6707
   Biowin6 (MITI Non-Linear Model):   0.7552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9480
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 7.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  1.05E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.000843 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6869 E-12 cm3/molecule-sec
      Half-Life =     2.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.32E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  486.4
      Log Koc:  2.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.204E-002  L/mol-sec
  Kb Half-Life at pH 8:     250.370  days   
  Kb Half-Life at pH 7:       6.855  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.048 (BCF = 11.17)
       log Kow used: 2.27 (expkow database)

 Volatilization from Water:
    Henry LC:  5.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.43E+004  hours   (596 days)
    Half-Life from Model Lake : 1.562E+005  hours   (6507 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.759           54.8         1000       
   Water     22.1            360          1000       
   Soil      77              720          1000       
   Sediment  0.109           3.24e+003    0          
     Persistence Time: 641 hr




                    

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