Found 4819 results

Search term: MF = 'C_{12}H_{22}N_{2}O_{4}S'
ChemSpider 2D Image | N,N′-Di-Boc-S-methylisothiourea | C12H22N2O4S

N,N′-Di-Boc-S-methylisothiourea

  • Molecular FormulaC12H22N2O4S
  • Average mass290.379 Da
  • Monoisotopic mass290.130035 Da
  • ChemSpider ID475772

More details:

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

[(Z)-(Méthylsulfanyl)méthylylidène]biscarbamate de bis(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
1,3-Bis(tert-butoxycarbonyl)-2-methyl-2-thiopseudourea
1,3-Bis-(tert-butoxycarbonyl)-2-methyl-thiopseudourea
1,3-Di-BOC-2-methylisothiourea
107819-90-9 [RN]
Bis(2-methyl-2-propanyl) [(Z)-(methylsulfanyl)methylylidene]biscarbamate [ACD/IUPAC Name]
Bis(2-methyl-2-propanyl)-[(Z)-(methylsulfanyl)methylyliden]biscarbamat [German] [ACD/IUPAC Name]
Carbamic acid, N,N'-[(methylthio)methylidyne]bis-, bis(1,1-dimethylethyl) ester
Carbamic acid, N,N'-[(Z)-(methylthio)methylidyne]bis-, bis(1,1-dimethylethyl) ester [ACD/Index Name]
Di-tert-butyl [(methylsulfanyl)methylylidene]biscarbamate
More...

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

5815984 [DBID]
14563_FLUKA [DBID]
439908_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02561338 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.492
Molar Refractivity: 76.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 41.85
ACD/KOC (pH 5.5): 423.48
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 1.87
ACD/KOC (pH 7.4): 18.96
Polar Surface Area: 102 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 34.2±7.0 dyne/cm
Molar Volume: 262.0±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  320.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000606  (Modified Grain method)
    Subcooled liquid VP: 0.000642 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):  28.6
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  809.13 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.096E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -6.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3210
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0865  (months      )
   Biowin4 (Primary Survey Model) :   3.3155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0571
   Biowin6 (MITI Non-Linear Model):   0.0109
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3894
 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):  0.0856 Pa (0.000642 mm Hg)
  Log Koa (Koawin est  ): 10.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.5E-005 
       Octanol/air (Koa) model:  0.00306 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00126 
       Mackay model           :  0.0028 
       Octanol/air (Koa) model:  0.197 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4645 E-12 cm3/molecule-sec
      Half-Life =     1.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9015
      Log Koc:  3.955 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.724 (BCF = 52.98)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.602E+005  hours   (1.501E+004 days)
    Half-Life from Model Lake : 3.929E+006  hours   (1.637E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       0.0135          39.7         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  0.366           1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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