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Search term: NFIVJOSXJDORSP (Found by InChIKey (skeleton match))
ChemSpider 2D Image | boronophenylalanine | C9H12BNO4

boronophenylalanine

  • Molecular FormulaC9H12BNO4
  • Average mass209.007 Da
  • Monoisotopic mass209.085938 Da
  • ChemSpider ID48326

More details:

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

2-Amino-3-(4-boronophenyl)propanoic acid
2-amino-3-[4-(dihydroxyboryl)phenyl]propanoic acid
3-(p-Boronophenyl)alanine
4-(dihydroxyboranyl)phenylalanine
4-(Dihydroxyboryl)phenylalanin [German] [ACD/IUPAC Name]
4-(Dihydroxyboryl)phenylalanine [ACD/IUPAC Name]
4-(Dihydroxyboryl)phénylalanine [French] [ACD/IUPAC Name]
4-Borono-DL-phenylalanine
4-BORONO-PHENYLALANINE
4-Dihydroxyboryl-DL-phenylalanine
More...

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

3141428 [DBID]
MFCD01863704 [DBID]
UID84303EL [DBID]
UNII:UID84303EL [DBID]
24946_FLUKA [DBID]
512680_ALDRICH [DBID]
CCRIS 4693 [DBID]
JSM63LV5MD [DBID]
MFCD01075172 [DBID]
MFCD02093061 [DBID]
More...

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

Density: 1.3±0.1 g/cm3
Boiling Point: 449.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 225.5±31.5 °C
Index of Refraction: 1.591
Molar Refractivity: 52.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.49
ACD/LogD (pH 5.5): -2.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 155.2±5.0 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) =  -1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  303.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-013  (Modified Grain method)
    Subcooled liquid VP: 3.37E-010 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):  7518
       log Kow used: -1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.833e+005 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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.474E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9292
   Biowin2 (Non-Linear Model)     :   0.9146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9065  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2313
   Biowin6 (MITI Non-Linear Model):   0.0830
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5308
 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):  4.49E-008 Pa (3.37E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66.8 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4376 E-12 cm3/molecule-sec
      Half-Life =     0.241 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.888 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.2
      Log Koc:  2.472 

 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: -1.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.47E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 8.934E+013  hours   (3.723E+012 days)
    Half-Life from Model Lake : 9.746E+014  hours   (4.061E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.37e-006       5.78         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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