ChemSpider 2D Image | 2-[(3-Aminopropyl)amino]ethanethiol | C5H14N2S

2-[(3-Aminopropyl)amino]ethanethiol

  • Molecular FormulaC5H14N2S
  • Average mass134.243 Da
  • Monoisotopic mass134.087769 Da
  • ChemSpider ID94608

More details:

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

14653-77-1 [RN]
2-((3-Aminopropyl)amino)ethyl hydrosulfide
2-[(3-Aminopropyl)amino]ethanethiol [ACD/IUPAC Name]
2-[(3-Aminopropyl)amino]éthanethiol [French] [ACD/IUPAC Name]
2-[(3-Aminopropyl)amino]ethanthiol [German] [ACD/IUPAC Name]
31098-42-7 [RN]
Ethanethiol, 2-[(3-aminopropyl)amino]- [ACD/Index Name]
N-(2-mercaptoethyl)-1,3-diaminopropane
156154-37-9 [RN]
2-((3- aminopropyl)amino)ethanethiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

05P3K9I49L [DBID]
WR 1065 [DBID]
AIDS139156 [DBID]
AIDS-139156 [DBID]
BRN 2069586 [DBID]
C07651 [DBID]
NCI60_003068 [DBID]
NCI60_016501 [DBID]
NSC345308 [DBID]
NSC647527 [DBID]
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  • Miscellaneous

    • Chemical Class:

      An alkanethiol that is the <element>N</element>-3-aminopropyl derivative of cysteamine. Used as the <element>S</element>-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy a nd radiotherapy. ChEBI CHEBI:72583
      An alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy a; nd radiotherapy. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72583
      An alkanethiol that is the N-3-aminopropyl derivative of cysteamine. Used as the S-phosphorylated prodrug, amifostine, for cytoprotection in cancer chemotherapy and radiotherapy. ChEBI CHEBI:72583

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 86.0±20.4 °C
Index of Refraction: 1.497
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -4.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 77 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 137.6±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  224.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0846  (Modified Grain method)
    Subcooled liquid VP: 0.0965 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: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-010  atm-m3/mole
   Group Method:   5.23E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.494E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -8.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.006
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9913
   Biowin2 (Non-Linear Model)     :   0.9652
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9514  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7406  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6264
   Biowin6 (MITI Non-Linear Model):   0.5569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3206
 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):  12.9 Pa (0.0965 mm Hg)
  Log Koa (Koawin est  ): 8.006
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E-007 
       Octanol/air (Koa) model:  2.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.42E-006 
       Mackay model           :  1.87E-005 
       Octanol/air (Koa) model:  0.00199 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.9259 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  214.9
      Log Koc:  2.332 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.297E+008  hours   (5.404E+006 days)
    Half-Life from Model Lake : 1.415E+009  hours   (5.896E+007 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       0.000123        1.62         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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