ChemSpider 2D Image | N-(Phenylsulfonyl)-beta-alanine | C9H11NO4S

N-(Phenylsulfonyl)-β-alanine

  • Molecular FormulaC9H11NO4S
  • Average mass229.253 Da
  • Monoisotopic mass229.040878 Da
  • ChemSpider ID369160

More details:

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

3-[(phenylsulfonyl)amino]propanoic acid
N-(Phenylsulfonyl)-β-alanin [German] [ACD/IUPAC Name]
N-(Phenylsulfonyl)-β-alanine [ACD/IUPAC Name]
N-(Phénylsulfonyl)-β-alanine [French] [ACD/IUPAC Name]
β-Alanine, N-(phenylsulfonyl)- [ACD/Index Name]
[31867-78-4] [RN]
3-(benzenesulfonamido)propanoic acid
3-(Phenylsulfonamido)propanoic acid
3-(Phenylsulfonamido)propanoicacid
3-[(PHENYLSULFONYL)AMINO]PROPANOICACID
More...

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

AG-690/11638144 [DBID]
CCRIS 4693 [DBID]
EU-0043444 [DBID]
MLS000054230 [DBID]
NSC85504 [DBID]
SMR000062290 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 437.7±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.2±3.0 kJ/mol
    Flash Point: 218.5±29.3 °C
    Index of Refraction: 1.567
    Molar Refractivity: 54.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.78
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.41
    ACD/LogD (pH 7.4): -2.43
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 53.7±3.0 dyne/cm
    Molar Volume: 167.7±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) =  0.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.8E-007  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  2.43e+004
       log Kow used: 0.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.58  (KowWin est)
  Log Kaw used:  -9.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.007
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8392
   Biowin2 (Non-Linear Model)     :   0.8998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0792  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9074  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3512
   Biowin6 (MITI Non-Linear Model):   0.1827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8159
 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):  0.00139 Pa (1.04E-005 mm Hg)
  Log Koa (Koawin est  ): 10.007
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00216 
       Octanol/air (Koa) model:  0.00249 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0725 
       Mackay model           :  0.148 
       Octanol/air (Koa) model:  0.166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4825 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.283 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.11 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.16
      Log Koc:  1.582 

 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: 0.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.688E+007  hours   (4.037E+006 days)
    Half-Life from Model Lake : 1.057E+009  hours   (4.404E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.000231        20.6         1000       
   Water     37.1            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr

    Click to predict properties on the Chemicalize site


    Advertisement