ChemSpider 2D Image | (1E)-N'-(Adamantan-1-ylmethyl)-2-sulfanylethanimidamide | C13H22N2S

(1E)-N'-(Adamantan-1-ylmethyl)-2-sulfanylethanimidamide

  • Molecular FormulaC13H22N2S
  • Average mass238.392 Da
  • Monoisotopic mass238.150375 Da
  • ChemSpider ID57760

More details:

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

(1E)-N'-(Adamantan-1-ylmethyl)-2-sulfanylethanimidamid [German] [ACD/IUPAC Name]
(1E)-N'-(Adamantan-1-ylmethyl)-2-sulfanylethanimidamide [ACD/IUPAC Name]
(1E)-N'-(Adamantan-1-ylméthyl)-2-sulfanyléthanimidamide [French] [ACD/IUPAC Name]
Ethanimidamide, 2-mercapto-N'-(tricyclo[3.3.1.13,7]dec-1-ylmethyl)-, (1E)- [ACD/Index Name]
22545-60-4 [RN]
2-Mercapto-N-(tricyclo(3.3.1.1(3,7))dec-1-ylmethyl)ethanimidamide
58319-26-9 [RN]
60833-81-0 [RN]
Ethanimidamide, 2-mercapto-N-(tricyclo(3.3.1.1(3,7))dec-1-ylmethyl)-

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

NSC193461 [DBID]
WR 109342 [DBID]
WR-109342 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 368.3±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 176.6±28.4 °C
Index of Refraction: 1.717
Molar Refractivity: 67.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.99
ACD/LogD (pH 7.4): 0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.66
Polar Surface Area: 77 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 52.4±7.0 dyne/cm
Molar Volume: 171.9±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-005  (Modified Grain method)
    Subcooled liquid VP: 0.0003 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):  4.963
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.527E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -5.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4501
   Biowin2 (Non-Linear Model)     :   0.1091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4602  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3251
   Biowin6 (MITI Non-Linear Model):   0.1123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0479
 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):  0.04 Pa (0.0003 mm Hg)
  Log Koa (Koawin est  ): 10.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  0.0042 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  0.251 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9182 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00433 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.871E+004
      Log Koc:  4.588 

 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 = 2.674 (BCF = 472)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.636E+004  hours   (1098 days)
    Half-Life from Model Lake : 2.877E+005  hours   (1.199E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.0805          3.1          1000       
   Water     13.9            900          1000       
   Soil      78.1            1.8e+003     1000       
   Sediment  7.94            8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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