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Search term: 284493-67-0 (Found by approved synonym)
ChemSpider 2D Image | DL-N-Boc-Beta-(3-Chlorophenyl)-alanine | C14H18ClNO4

DL-N-Boc-β-(3-Chlorophenyl)-alanine

  • Molecular FormulaC14H18ClNO4
  • Average mass299.750 Da
  • Monoisotopic mass299.092438 Da
  • ChemSpider ID3605217

More details:

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

284493-67-0 [RN]
3-(3-Chlorophenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propanoic acid [ACD/IUPAC Name]
3-(3-Chlorphenyl)-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)propansäure [German] [ACD/IUPAC Name]
3-[(tert-Butoxycarbonyl)amino]-3-(3-chlorophenyl)propanoic acid
3-[(tert-Butoxycarbonyl)amino]-3-(3-chlorophenyl)-propanoic acid
3-Chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]benzenepropanoic acid
Acide 3-(3-chlorophényl)-3-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 3-chloro-β-[[(1,1-dimethylethoxy)carbonyl]amino]- [ACD/Index Name]
DL-N-Boc-β-(3-Chlorophenyl)-alanine
[284493-67-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

284493-65-8 284493-67-0 [DBID]
CCRIS 4693 [DBID]
MFCD02090710 [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: 445.6±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 223.3±27.3 °C
Index of Refraction: 1.538
Molar Refractivity: 75.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 5.41
ACD/KOC (pH 5.5): 46.39
ACD/LogD (pH 7.4): -0.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 241.0±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-007  (Modified Grain method)
    Subcooled liquid VP: 9.23E-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):  42.79
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  277.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.286E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -11.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.649
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3907
   Biowin2 (Non-Linear Model)     :   0.0344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4359  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6757  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1056
   Biowin6 (MITI Non-Linear Model):   0.0405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2750
 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):  0.00123 Pa (9.23E-006 mm Hg)
  Log Koa (Koawin est  ): 14.649
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0809 
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7341 E-12 cm3/molecule-sec
      Half-Life =     0.416 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.4
      Log Koc:  2.599 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.091E-006  L/mol-sec
  Kb Half-Life at pH 8:    3605.720  years  
  Kb Half-Life at pH 7: 3.606E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.447E+009  hours   (3.52E+008 days)
    Half-Life from Model Lake : 9.215E+010  hours   (3.84E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       9.93e-007       9.97         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.591           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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