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Search term: LPWXASFIPNYFQP-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 1-Cyano-2,3-bis{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}guanidine | C22H34N6O2S2

1-Cyano-2,3-bis{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}guanidine

  • Molecular FormulaC22H34N6O2S2
  • Average mass478.674 Da
  • Monoisotopic mass478.218475 Da
  • ChemSpider ID2316801

More details:






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

1-Cyan-2,3-bis{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}guanidin [German] [ACD/IUPAC Name]
1-Cyano-2,3-bis{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)sulfanyl]ethyl}guanidine [ACD/IUPAC Name]
1-Cyano-2,3-bis{2-[({5-[(diméthylamino)méthyl]-2-furyl}méthyl)sulfanyl]éthyl}guanidine [French] [ACD/IUPAC Name]
Guanidine, N-cyano-N',N''-bis[2-[[[5-[(dimethylamino)methyl]-2-furanyl]methyl]thio]ethyl]- [ACD/Index Name]
2-cyano-1,3-bis{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}guanidine
72148-12-0 [RN]
Guanidine, N-cyano-N',N''-bis(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)-
N-((5-Ethylsulfanylmethyl-furan-2-ylmethyl)-dimethyl-amine)l-N-[1-(((5-Ethylsulfanylmethyl-furan-2-ylmethyl)-dimethyl-amine)amino)-2-cynovinyl]amine
N'-CYANO-N,N''-BIS({2-[({5-[(DIMETHYLAMINO)METHYL]FURAN-2-YL}METHYL)SULFANYL]ETHYL})GUANIDINE
N-Cyano-N',N''-bis(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)thio)ethyl)guanidine

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

BRN 5365697 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 562.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.5±3.0 kJ/mol
Flash Point: 293.9±32.9 °C
Index of Refraction: 1.592
Molar Refractivity: 135.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.41
Polar Surface Area: 144 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 44.8±7.0 dyne/cm
Molar Volume: 400.4±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) =  2.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  585.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.89E-013  (Modified Grain method)
    Subcooled liquid VP: 1.77E-010 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):  7.285
       log Kow used: 2.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.092E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -19.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1091
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6318  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5811  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8722
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9390
 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):  2.36E-008 Pa (1.77E-010 mm Hg)
  Log Koa (Koawin est  ): 22.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  127 
       Octanol/air (Koa) model:  4.39E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 465.1564 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.556 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.004E+007
      Log Koc:  7.002 

 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 = 1.219 (BCF = 16.58)
       log Kow used: 2.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.028E+018  hours   (1.262E+017 days)
    Half-Life from Model Lake : 3.304E+019  hours   (1.376E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.07  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  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       1.06e-011       0.552        1000       
   Water     12.4            4.32e+003    1000       
   Soil      87.5            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 4.67e+003 hr




                    

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