ChemSpider 2D Image | 4-Sulfanylbutanimidamide | C4H10N2S

4-Sulfanylbutanimidamide

  • Molecular FormulaC4H10N2S
  • Average mass118.201 Da
  • Monoisotopic mass118.056465 Da
  • ChemSpider ID115298

More details:

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

(1E)-4-Sulfanylbutanimidamid [German] [ACD/IUPAC Name]
(1E)-4-Sulfanylbutanimidamide [ACD/IUPAC Name]
(1E)-4-Sulfanylbutanimidamide [French] [ACD/IUPAC Name]
4-Sulfanylbutanimidamide
butanimidamide, 4-mercapto-
Butanimidamide, 4-mercapto-, (1E)- [ACD/Index Name]
124985-62-2 [RN]
4-MBA
4-mercaptobutyramidine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 212.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 82.3±27.9 °C
Index of Refraction: 1.565
Molar Refractivity: 32.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.35
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 89 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 98.7±7.0 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) =  -1.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0697  (Modified Grain method)
    Subcooled liquid VP: 0.085 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):  1e+006
       log Kow used: -1.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17280 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.084E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.59  (KowWin est)
  Log Kaw used:  -6.112  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9380  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6772  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5088
   Biowin6 (MITI Non-Linear Model):   0.5991
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9141
 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):  11.3 Pa (0.085 mm Hg)
  Log Koa (Koawin est  ): 4.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-007 
       Octanol/air (Koa) model:  8.17E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.56E-006 
       Mackay model           :  2.12E-005 
       Octanol/air (Koa) model:  6.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.2869 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.966 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173
      Log Koc:  2.238 

 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: -1.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.368E+004  hours   (1403 days)
    Half-Life from Model Lake : 3.675E+005  hours   (1.531E+004 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       0.244           3.93         1000       
   Water     43              360          1000       
   Soil      56.7            720          1000       
   Sediment  0.0786          3.24e+003    0          
     Persistence Time: 443 hr

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