ChemSpider 2D Image | YS9860000 | C7H16N2S

YS9860000

  • Molecular FormulaC7H16N2S
  • Average mass160.280 Da
  • Monoisotopic mass160.103424 Da
  • ChemSpider ID2039145

More details:






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

1,3-bis(propan-2-yl)thiourea
1,3-di(propan-2-yl)thiourea
1,3-Diisopropyl-2-thiourea
1,3-Diisopropylthioharnstoff [German] [ACD/IUPAC Name]
1,3-Diisopropylthiourea [ACD/IUPAC Name]
1,3-Diisopropylthiourée [French] [ACD/IUPAC Name]
221-051-7 [EINECS]
2986-17-6 [RN]
Acide N,N'-diisopropylcarbamimidothioïque [French] [ACD/IUPAC Name]
Methanethiol, 1-[(1-methylethyl)amino]-1-[(1-methylethyl)imino]-, (E)- [ACD/Index Name]
More...

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

AI3-08622 [DBID]
AIDS060645 [DBID]
AIDS-060645 [DBID]
BRN 0605861 [DBID]
CCRIS 4693 [DBID]
D126802_ALDRICH [DBID]
NSC 8694 [DBID]
NSC8694 [DBID]
ZINC00404368 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-35674]
    • Safety:

      20/21/22 Novochemy [NC-35674]
      20/21/36/37/39 Novochemy [NC-35674]
      GHS07; GHS09 Novochemy [NC-35674]
      H332; H403 Novochemy [NC-35674]
      P332+P313; P305+P351+P338 Novochemy [NC-35674]
      T Abblis Chemicals AB1009576
      Toxic Ubichem
      Warning Novochemy [NC-35674]
      Xn Novochemy [NC-35674]
  • Gas Chromatography
    • Retention Index (Kovats):

      1372 (estimated with error: 89) NIST Spectra mainlib_228392, replib_52533, replib_226896
    • Retention Index (Normal Alkane):

      1469.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 15 K/min; Start T: 60 C; End T: 270 C; End time: 5 min; CAS no: 2986176; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rohrbaugh, D.K., Characterization of equimolar VX-water reaction product by gas chromatography-mass spectrometry, J. Chromatogr. A, 809, 1998, 131-139.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 201.0±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: 75.4±22.6 °C
Index of Refraction: 1.507
Molar Refractivity: 47.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.11
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 63 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 26.7±7.0 dyne/cm
Molar Volume: 159.7±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0871  (Modified Grain method)
    Subcooled liquid VP: 0.103 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):  4.103e+004
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1396.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.477E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -4.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.456
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8814
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7908  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8219  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2622
   Biowin6 (MITI Non-Linear Model):   0.2079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3818
 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):  13.7 Pa (0.103 mm Hg)
  Log Koa (Koawin est  ): 5.456
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18E-007 
       Octanol/air (Koa) model:  7.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.89E-006 
       Mackay model           :  1.75E-005 
       Octanol/air (Koa) model:  5.61E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.7531 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.27E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.66
      Log Koc:  1.678 

 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 = 0.408 (BCF = 2.559)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      315.4  hours   (13.14 days)
    Half-Life from Model Lake :       3547  hours   (147.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.216           1.58         1000       
   Water     39.5            360          1000       
   Soil      60.2            720          1000       
   Sediment  0.0912          3.24e+003    0          
     Persistence Time: 370 hr




                    

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