ChemSpider 2D Image | Alverine | C20H27N

Alverine

  • Molecular FormulaC20H27N
  • Average mass281.435 Da
  • Monoisotopic mass281.214355 Da
  • ChemSpider ID3550

More details:



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

150-59-4 [RN]
205-763-5 [EINECS]
95
Alverina [Spanish] [INN]
alvérine [French] [INN]
Alverinum [Latin] [INN]
Benzenepropanamine, N-ethyl-N-(3-phenylpropyl)- [ACD/Index Name]
bis(g-phenylpropyl)ethylamine
N-Ethyl-3-phenyl-N-(3-phenylpropyl)-1-propanamin [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46TIR1560O [DBID]
AIDS155928 [DBID]
AIDS-155928 [DBID]
DivK1c_000312 [DBID]
HSDB 3284 [DBID]
KBio1_000312 [DBID]
KBio2_000388 [DBID]
KBio2_002956 [DBID]
KBio2_005524 [DBID]
KBioSS_000388 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      A03AX08 Wikidata Q4116162
      IRRITANT Matrix Scientific 098071
    • Chemical Class:

      A tertiary amine having one ethyl and two 3-phenylprop-1-yl groups attached to the nitrogen. An antispasmodic that acts directly on intestinal and uterine smooth muscle, it is used (particularly as th e citrate salt) in the treatment of irritable bowel syndrome. ChEBI CHEBI:518413
  • Gas Chromatography
    • Retention Index (Kovats):

      2212 (estimated with error: 83) NIST Spectra mainlib_137005, replib_121072, replib_246644
    • Retention Index (Normal Alkane):

      2142 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 150594; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2137 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 120 C; End T: 280 C; End time: 5 min; CAS no: 150594; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W.; Ballantyne, D.J., Use of Dual-Column Fused-Silica Capillary Gas Chromatography in Combination with Detector Response Factors for Analytical Toxicology., J. Chromatogr., 341, 1985, 81-88.) NIST Spectra nist ri
      2145 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 8 K/min; Start T: 130 C; End T: 290 C; End time: 8 min; Start time: 2 min; CAS no: 150594; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W; Data type: Linear RI; Authors: Perrigo, B.J.; Peel, H.W., The use of retention indices and temperature-programmed gas chromatography in analytical toxicology, J. Chromatogr. Sci., 19, 1981, 219-226.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 358.8±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 174.4±21.7 °C
Index of Refraction: 1.548
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 4.02
ACD/KOC (pH 5.5): 12.81
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 38.11
ACD/KOC (pH 7.4): 121.36
Polar Surface Area: 3 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 289.2±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  212.5 @ 13 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.437
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.81E-007  atm-m3/mole
   Group Method:   1.94E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.736E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -4.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7738
   Biowin2 (Non-Linear Model)     :   0.8237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2167  (months      )
   Biowin4 (Primary Survey Model) :   3.0264  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0083
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9499
 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):  0.00452 Pa (3.39E-005 mm Hg)
  Log Koa (Koawin est  ): 10.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.00498 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0234 
       Mackay model           :  0.0504 
       Octanol/air (Koa) model:  0.285 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0354 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.899E+005
      Log Koc:  5.771 

 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 = 3.850 (BCF = 7087)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       5065  hours   (211 days)
    Half-Life from Model Lake : 5.539E+004  hours   (2308 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0281          2.31         1000       
   Water     3.32            1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  57.5            1.3e+004     0          
     Persistence Time: 3.67e+003 hr




                    

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