ChemSpider 2D Image | MFCD09751759 | C11H13NO2

MFCD09751759

  • Molecular FormulaC11H13NO2
  • Average mass191.226 Da
  • Monoisotopic mass191.094635 Da
  • ChemSpider ID5496321
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-Ammonio-1,2,3,4-tétrahydro-2-naphtalènecarboxylate [French] [ACD/IUPAC Name]
(2S)-2-Ammonio-1,2,3,4-tetrahydro-2-naphthalenecarboxylate [ACD/IUPAC Name]
(2S)-2-Ammonio-1,2,3,4-tetrahydro-2-naphthalincarboxylat [German] [ACD/IUPAC Name]
(S)-2-Amino-1,2,3,4-tetrahydro-2-naphthalenecarboxylic acid
(S)-2-Amino-1,2,3,4-tetrahydro-2-naphthoic acid
(S)-2-Aminotetralin-2-carboxylic acid
104974-45-0 [RN]
2-Naphthalenaminium, 2-carboxy-1,2,3,4-tetrahydro-, inner salt, (2S)- [ACD/Index Name]
MFCD09751759
(2S)-2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

670499_ALDRICH [DBID]
ZINC04262273 [DBID]

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

Density:
Boiling Point: 373.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 179.8±27.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 68 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.69E-009  (Modified Grain method)
    Subcooled liquid VP: 2.75E-006 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):  895.4
       log Kow used: -0.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  685.72 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 :   7.78E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.559E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.39  (KowWin est)
  Log Kaw used:  -8.497  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8084
   Biowin2 (Non-Linear Model)     :   0.8142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8038  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3665
   Biowin6 (MITI Non-Linear Model):   0.2179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1206
 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):  0.000367 Pa (2.75E-006 mm Hg)
  Log Koa (Koawin est  ): 8.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00818 
       Octanol/air (Koa) model:  3.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.228 
       Mackay model           :  0.396 
       Octanol/air (Koa) model:  0.00251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1335 E-12 cm3/molecule-sec
      Half-Life =     0.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.123 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.312 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  184.7
      Log Koc:  2.266 

 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: -0.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.78E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+007  hours   (4.336E+005 days)
    Half-Life from Model Lake : 1.135E+008  hours   (4.73E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00312         8.25         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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