ChemSpider 2D Image | (+)-betti base | C17H15NO

(+)-betti base

  • Molecular FormulaC17H15NO
  • Average mass249.307 Da
  • Monoisotopic mass249.115356 Da
  • ChemSpider ID2016576

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(+)-betti base
(S)-1-(Aminophenylmethyl)-2-naphthalenol
(S)-1-(α-aminobenzyl)-2-naphthol
1-[(S)-Amino(phenyl)methyl]-2-naphthol [ACD/IUPAC Name]
1-[(S)-Amino(phenyl)methyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(S)-Amino(phényl)méthyl]-2-naphtol [French] [ACD/IUPAC Name]
1-[(S)-AMINO(PHENYL)METHYL]NAPHTHALEN-2-OL
219897-38-8 [RN]
2-Naphthalenol, 1-[(S)-aminophenylmethyl]- [ACD/Index Name]
(S)-(+)-1-(a-AMINOBENZYL)-2-NAPHTHOL
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

690BIU4WIK [DBID]
UNII:690BIU4WIK [DBID]
UNII-690BIU4WIK [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: 451.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 226.6±24.6 °C
    Index of Refraction: 1.692
    Molar Refractivity: 78.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.34
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 26.57
    ACD/KOC (pH 7.4): 242.72
    Polar Surface Area: 46 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 205.8±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-008  (Modified Grain method)
    Subcooled liquid VP: 8.57E-007 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):  1155
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -10.688  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0266
   Biowin2 (Non-Linear Model)     :   0.9639
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7510  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5759  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1486
   Biowin6 (MITI Non-Linear Model):   0.0530
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2956
 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):  0.000114 Pa (8.57E-007 mm Hg)
  Log Koa (Koawin est  ): 14.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0263 
       Octanol/air (Koa) model:  30.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.487 
       Mackay model           :  0.677 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 169.0020 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.582 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.684E+005
      Log Koc:  5.429 

 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 = 1.918 (BCF = 82.71)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.842E+009  hours   (7.673E+007 days)
    Half-Life from Model Lake : 2.009E+010  hours   (8.371E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       1.9e-005        1.52         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.589           3.24e+003    0          
     Persistence Time: 783 hr

    Click to predict properties on the Chemicalize site


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