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Search term: TZHUHCUUWHWQDW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | N-(3,4,5,6-Tetrahydro-2H-azepin-7-yl)-beta-alanine | C9H16N2O2

N-(3,4,5,6-Tetrahydro-2H-azepin-7-yl)-β-alanine

  • Molecular FormulaC9H16N2O2
  • Average mass184.236 Da
  • Monoisotopic mass184.121185 Da
  • ChemSpider ID588875

More details:

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

N-(3,4,5,6-Tetrahydro-2H-azepin-7-yl)-β-alanin [German] [ACD/IUPAC Name]
N-(3,4,5,6-Tetrahydro-2H-azepin-7-yl)-β-alanine [ACD/IUPAC Name]
N-(3,4,5,6-Tétrahydro-2H-azépin-7-yl)-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)- [ACD/Index Name]
3-((3,4,5,6-tetrahydro-2H-azepin-7-yl)amino)propanoic acid
3-(2,3-dihydro-4H,5H,6H-azepin-7-ylamino)propanoic acid
3-(3,4,5,6-tetrahydro-2H-azepin-1-ium-7-ylamino)propanoate
3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)propanoic acid
3-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]propanoic acid
5249-21-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2885/0121616 [DBID]
EU-0086725 [DBID]
ZINC00039066 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 410.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.7±6.0 kJ/mol
    Flash Point: 202.0±24.0 °C
    Index of Refraction: 1.558
    Molar Refractivity: 49.3±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.54
    ACD/LogD (pH 5.5): -1.37
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 62 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 152.9±7.0 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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000448 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):  1049
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1252e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.363E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -9.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7325
   Biowin2 (Non-Linear Model)     :   0.7380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1566  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9675  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5427
   Biowin6 (MITI Non-Linear Model):   0.5946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4748
 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):  0.0597 Pa (0.000448 mm Hg)
  Log Koa (Koawin est  ): 11.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.02E-005 
       Octanol/air (Koa) model:  0.114 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00181 
       Mackay model           :  0.004 
       Octanol/air (Koa) model:  0.901 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.8667 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00291 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  92.72
      Log Koc:  1.967 

 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: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.37E+007  hours   (2.237E+006 days)
    Half-Life from Model Lake : 5.858E+008  hours   (2.441E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.96  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.86  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       0.00027         3.14         1000       
   Water     19              360          1000       
   Soil      80.9            720          1000       
   Sediment  0.122           3.24e+003    0          
     Persistence Time: 749 hr

    Click to predict properties on the Chemicalize site


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