ChemSpider 2D Image | (5E)-2,2-Dimethyl-7-[(1-naphthylmethyl)amino]-5-hepten-3-ynoic acid | C20H21NO2

(5E)-2,2-Dimethyl-7-[(1-naphthylmethyl)amino]-5-hepten-3-ynoic acid

  • Molecular FormulaC20H21NO2
  • Average mass307.386 Da
  • Monoisotopic mass307.157227 Da
  • ChemSpider ID4947263

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E)-2,2-Dimethyl-7-[(1-naphthalenylmethyl)amino]-5-hepten-3-ynoic acid
(5E)-2,2-Dimethyl-7-[(1-naphthylmethyl)amino]-5-hepten-3-insäure [German] [ACD/IUPAC Name]
(5E)-2,2-Dimethyl-7-[(1-naphthylmethyl)amino]-5-hepten-3-ynoic acid [ACD/IUPAC Name]
5-Hepten-3-ynoic acid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (5E)- [ACD/Index Name]
99473-15-1 [RN]
Acide (5E)-2,2-diméthyl-7-[(1-naphtylméthyl)amino]-5-heptén-3-ynoïque [French] [ACD/IUPAC Name]
(5E)-2,2-DIMETHYL-7-[(NAPHTHALEN-1-YLMETHYL)AMINO]HEPT-5-EN-3-YNOIC ACID
(5E)-2,2-dimethyl-7-{[(naphthalen-1-yl)methyl]amino}hept-5-en-3-ynoic acid
(E)-2,2-dimethyl-7-((naphthalen-1-ylmethyl)amino)hept-5-en-3-ynoic acid
(E)-2,2-dimethyl-7-(naphthalen-1-ylmethylazaniumyl)hept-5-en-3-ynoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 518.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.3±3.0 kJ/mol
    Flash Point: 267.3±28.7 °C
    Index of Refraction: 1.616
    Molar Refractivity: 93.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 5.24
    ACD/KOC (pH 5.5): 22.30
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 2.33
    ACD/KOC (pH 7.4): 9.93
    Polar Surface Area: 49 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 50.4±3.0 dyne/cm
    Molar Volume: 268.8±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  313.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-012  (Modified Grain method)
    Subcooled liquid VP: 2.2E-009 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):  9.633
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31.153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.375E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -10.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.874
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6438
   Biowin2 (Non-Linear Model)     :   0.2097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1442
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0896
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 11.874
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  0.184 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.936 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 231.1697 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 241.0497 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.555 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.532 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.571750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.140500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.004 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.005 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.987E+004
      Log Koc:  4.475 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.73E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.17E+009  hours   (9.043E+007 days)
    Half-Life from Model Lake : 2.368E+010  hours   (9.865E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00545         1.09         1000       
   Water     39.1            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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