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ChemSpider 2D Image | AC4620000 | C4H9NOS

AC4620000

  • Molecular FormulaC4H9NOS
  • Average mass119.185 Da
  • Monoisotopic mass119.040482 Da
  • ChemSpider ID13829

More details:

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

1190-73-4 [RN]
AC4620000
Acetamide, N-(2-mercaptoethyl)- [ACD/Index Name]
Acetylcysteamine
MFCD00037831
N-(2-MERCAPTOETHYL)ACETAMIDE
N-(2-Sulfanylethyl)acetamid [German] [ACD/IUPAC Name]
N-(2-Sulfanylethyl)acetamide [ACD/IUPAC Name]
N-(2-Sulfanyléthyl)acétamide [French] [ACD/IUPAC Name]
N-acetyl cysteamine
More...

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

363340_ALDRICH [DBID]
BRN 1743117 [DBID]
NSC 38835 [DBID]
NSC38835 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 284.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.4±3.0 kJ/mol
Flash Point: 132.6±22.6 °C
Index of Refraction: 1.472
Molar Refractivity: 32.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.36
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.01
ACD/KOC (pH 5.5): 34.95
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.81
Polar Surface Area: 68 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 114.5±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00775  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  6.5 deg C
    BP  (exp database):  138-140 @ 7 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.69e+005
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7291e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.191E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9010
   Biowin2 (Non-Linear Model)     :   0.9821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8816  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8812  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5834
   Biowin6 (MITI Non-Linear Model):   0.7004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2406
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.07 Pa (0.008 mm Hg)
  Log Koa (Koawin est  ): 7.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-006 
       Octanol/air (Koa) model:  2.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000102 
       Mackay model           :  0.000225 
       Octanol/air (Koa) model:  0.000228 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7730 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.72
      Log Koc:  1.427 

 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: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.51E+005  hours   (2.296E+004 days)
    Half-Life from Model Lake : 6.011E+006  hours   (2.505E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0262          4.96         1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0718          3.24e+003    0          
     Persistence Time: 566 hr

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