ChemSpider 2D Image | Butyl carbamimidothioate | C5H12N2S

Butyl carbamimidothioate

  • Molecular FormulaC5H12N2S
  • Average mass132.227 Da
  • Monoisotopic mass132.072113 Da
  • ChemSpider ID79269

More details:

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

2986-22-3 [RN]
500863-50-3 [RN]
Butyl carbamimidothioate [ACD/IUPAC Name]
Butylcarbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioate de butyle [French] [ACD/IUPAC Name]
Carbamimidothioic acid, butyl ester [ACD/Index Name]
(BUTYLSULFANYL)METHANIMIDAMIDE
2-Butyl-isothiourea
4269-98-1 [RN]
BUTYLSULFANYLMETHANIMIDAMIDE
More...

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

C3059TG1KN [DBID]
NCIOpen2_003925 [DBID]
NSC 227890 [DBID]
NSC227890 [DBID]
NSC73203 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 200.6±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.7±3.0 kJ/mol
Flash Point: 75.1±22.6 °C
Index of Refraction: 1.530
Molar Refractivity: 37.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.19
ACD/LogD (pH 7.4): -0.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.13
Polar Surface Area: 75 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 119.9±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) =  1.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0416  (Modified Grain method)
    Subcooled liquid VP: 0.0585 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):  3146
       log Kow used: 1.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.300E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.71  (KowWin est)
  Log Kaw used:  -6.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.345
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2053  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9260  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4674
   Biowin6 (MITI Non-Linear Model):   0.5041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5168
 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):  7.8 Pa (0.0585 mm Hg)
  Log Koa (Koawin est  ): 8.345
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.85E-007 
       Octanol/air (Koa) model:  5.43E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.39E-005 
       Mackay model           :  3.08E-005 
       Octanol/air (Koa) model:  0.00433 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3899 E-12 cm3/molecule-sec
      Half-Life =     0.311 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  319.1
      Log Koc:  2.504 

 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 = 0.614 (BCF = 4.109)
       log Kow used: 1.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.67E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.187E+005  hours   (4947 days)
    Half-Life from Model Lake : 1.295E+006  hours   (5.398E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.1             7.46         1000       
   Water     27.4            360          1000       
   Soil      72.4            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 624 hr

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