ChemSpider 2D Image | 4-Benzyloxycarbonylamino-butyric acid | C12H15NO4

4-Benzyloxycarbonylamino-butyric acid

  • Molecular FormulaC12H15NO4
  • Average mass237.252 Da
  • Monoisotopic mass237.100113 Da
  • ChemSpider ID19921

More details:

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

4-(Benzyloxycarbonylamino)butyric acid
4-{[(Benzyloxy)carbonyl]amino}butanoic acid [ACD/IUPAC Name]
4-{[(Benzyloxy)carbonyl]amino}butansäure [German] [ACD/IUPAC Name]
4-Benzyloxycarbonylamino-butyric acid
5105-78-2 [RN]
Acide 4-{[(benzyloxy)carbonyl]amino}butanoïque [French] [ACD/IUPAC Name]
Butanoic acid, 4-[[(phenylmethoxy)carbonyl]amino]- [ACD/Index Name]
146549-21-5 [RN]
4-(((benzyloxy)carbonyl)amino)butanoic acid
4-(((Phenylmethoxy)carbonyl)amino)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00055835 [DBID]
AO-365/40892059 [DBID]
BRN 1884426 [DBID]
CCRIS 4693 [DBID]
MLS000080798 [DBID]
NSC 120007 [DBID]
NSC120007 [DBID]
SMR000035628 [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: 454.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.3±3.0 kJ/mol
Flash Point: 228.9±26.8 °C
Index of Refraction: 1.540
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.10
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 195.2±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-006  (Modified Grain method)
    Subcooled liquid VP: 3.37E-005 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):  1646
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3109.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.19E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.723E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -11.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9149
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0148  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0895  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2776
   Biowin6 (MITI Non-Linear Model):   0.2678
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8345
 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):  0.00449 Pa (3.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000668 
       Octanol/air (Koa) model:  5.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0235 
       Mackay model           :  0.0507 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4391 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.476 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0371 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.4
      Log Koc:  2.073 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  9.19E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.813E+009  hours   (4.089E+008 days)
    Half-Life from Model Lake : 1.071E+011  hours   (4.461E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  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       1.85e-006       11           1000       
   Water     23.9            360          1000       
   Soil      76              720          1000       
   Sediment  0.0763          3.24e+003    0          
     Persistence Time: 698 hr

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