ChemSpider 2D Image | 2-Aminopentyl carbamimidothioate | C6H15N3S

2-Aminopentyl carbamimidothioate

  • Molecular FormulaC6H15N3S
  • Average mass161.268 Da
  • Monoisotopic mass161.098663 Da
  • ChemSpider ID151492

More details:

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

2-Aminopentyl carbamimidothioate [ACD/IUPAC Name]
2-Aminopentylcarbamimidothioat [German] [ACD/IUPAC Name]
Carbamimidothioate de 2-aminopentyle [French] [ACD/IUPAC Name]
Carbamimidothioic acid, 2-aminopentyl ester [ACD/Index Name]
63680-52-4 [RN]
77044-77-0 [RN]
S-(2-aminopentyl)isothiourea
S-2-Apentt

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

Density: 1.2±0.1 g/cm3
Boiling Point: 260.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 111.3±27.9 °C
Index of Refraction: 1.569
Molar Refractivity: 43.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 0.57
ACD/LogD (pH 5.5): -4.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 101 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 47.8±7.0 dyne/cm
Molar Volume: 132.9±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) =  0.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00138  (Modified Grain method)
    Subcooled liquid VP: 0.00407 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):  1.871e+004
       log Kow used: 0.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.8703e+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 :   7.75E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.565E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.65  (KowWin est)
  Log Kaw used:  -10.499  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.8616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8672  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6583  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3636
   Biowin6 (MITI Non-Linear Model):   0.2304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8459
 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):  0.543 Pa (0.00407 mm Hg)
  Log Koa (Koawin est  ): 11.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-006 
       Octanol/air (Koa) model:  0.0346 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0002 
       Mackay model           :  0.000442 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.6857 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.552 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  716.1
      Log Koc:  2.855 

 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: 0.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.75E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.594E+008  hours   (3.997E+007 days)
    Half-Life from Model Lake : 1.047E+010  hours   (4.361E+008 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       1.78e-005       3.11         1000       
   Water     36.8            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0702          3.24e+003    0          
     Persistence Time: 594 hr

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