ChemSpider 2D Image | Ethyl [N'-(1,3-benzothiazol-2-yl)carbamimidoyl]carbamate | C11H12N4O2S

Ethyl [N'-(1,3-benzothiazol-2-yl)carbamimidoyl]carbamate

  • Molecular FormulaC11H12N4O2S
  • Average mass264.304 Da
  • Monoisotopic mass264.068085 Da
  • ChemSpider ID2747445

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

[N'-(1,3-Benzothiazol-2-yl)carbamimidoyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
carbamic acid, N-[(1E)-amino(2-benzothiazolylamino)methylene]-, ethyl ester
carbamic acid, N-[(1E)-amino[(2Z)-2(3H)-benzothiazolylideneamino]methylene]-, ethyl ester
Carbamic acid, N-[amino(2-benzothiazolylimino)methyl]-, ethyl ester [ACD/Index Name]
Ethyl [(E)-amino(1,3-benzothiazol-2-ylamino)methylene]carbamate
Ethyl [N'-(1,3-benzothiazol-2-yl)carbamimidoyl]carbamate [ACD/IUPAC Name]
Ethyl {(E)-amino[(2Z)-1,3-benzothiazol-2(3H)-ylideneamino]methylene}carbamate
Ethyl-[N'-(1,3-benzothiazol-2-yl)carbamimidoyl]carbamat [German] [ACD/IUPAC Name]
1429221-21-5 [RN]
AC1MQU9H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000111272 [DBID]
SMR000107198 [DBID]
ZINC04141852 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.689
    Molar Refractivity: 69.1±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.66
    ACD/KOC (pH 5.5): 188.77
    ACD/LogD (pH 7.4): 1.42
    ACD/BCF (pH 7.4): 6.14
    ACD/KOC (pH 7.4): 108.79
    Polar Surface Area: 118 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 181.0±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) =  0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 5.54E-006 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):  7.799e+004
       log Kow used: 0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2161e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.097E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.48  (KowWin est)
  Log Kaw used:  -15.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7013
   Biowin2 (Non-Linear Model)     :   0.5659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0349
   Biowin6 (MITI Non-Linear Model):   0.0228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4008
 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):  0.000739 Pa (5.54E-006 mm Hg)
  Log Koa (Koawin est  ): 15.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00406 
       Octanol/air (Koa) model:  1.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.128 
       Mackay model           :  0.245 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0294 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9302
      Log Koc:  3.969 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.999E+013  hours   (2.916E+012 days)
    Half-Life from Model Lake : 7.635E+014  hours   (3.181E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.2e-010        7.13         1000       
   Water     44.5            900          1000       
   Soil      55.4            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 999 hr

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