ChemSpider 2D Image | SKF-91488 | C7H17N3S

SKF-91488

  • Molecular FormulaC7H17N3S
  • Average mass175.295 Da
  • Monoisotopic mass175.114319 Da
  • ChemSpider ID5037

More details:






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

1I4LVX494H
4-(Dimethylamino)butyl carbamimidothioate [ACD/IUPAC Name]
4-(Dimethylamino)butylcarbamimidothioat [German] [ACD/IUPAC Name]
68643-23-2 [RN]
Carbamimidothioate de 4-(diméthylamino)butyle [French] [ACD/IUPAC Name]
Carbamimidothioic acid, 4-(dimethylamino)butyl ester [ACD/Index Name]
SKF-91488
(4-dimethylaminobutylthio)formamidine
[4-(carbamimidoylsulfanyl)butyl]dimethylamine
4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE
More...

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

Lopac-S-145 [DBID]
NCGC00015911-01 [DBID]
NCGC00024626-01 [DBID]
SKF 91488 [DBID]
Tocris-0512 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 258.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.6±3.0 kJ/mol
Flash Point: 109.9±27.9 °C
Index of Refraction: 1.529
Molar Refractivity: 50.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.41
ACD/LogD (pH 5.5): -3.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 162.3±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) =  0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  284.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00152  (Modified Grain method)
    Subcooled liquid VP: 0.00434 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):  9652
       log Kow used: 0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9917e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.632E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (KowWin est)
  Log Kaw used:  -9.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4588
   Biowin2 (Non-Linear Model)     :   0.1540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5570  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3068  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3043
   Biowin6 (MITI Non-Linear Model):   0.1655
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2940
 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):  0.579 Pa (0.00434 mm Hg)
  Log Koa (Koawin est  ): 10.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-006 
       Octanol/air (Koa) model:  0.0174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000187 
       Mackay model           :  0.000415 
       Octanol/air (Koa) model:  0.582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7005 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.129 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000301 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  711.6
      Log Koc:  2.852 

 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: 0.91 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.759E+008  hours   (1.149E+007 days)
    Half-Life from Model Lake : 3.009E+009  hours   (1.254E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       3.68e-005       2.26         1000       
   Water     41.6            900          1000       
   Soil      58.3            1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.04e+003 hr




                    

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