ChemSpider 2D Image | NNC-55-0118 | C8H10ClN3O2S2

NNC-55-0118

  • Molecular FormulaC8H10ClN3O2S2
  • Average mass279.767 Da
  • Monoisotopic mass278.990295 Da
  • ChemSpider ID8396813

More details:

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

1,1-Dioxyde de 6-chloro-N-isopropyl-4H-thiéno[3,2-e][1,2,4]thiadiazin-3-amine [French] [ACD/IUPAC Name]
194086-39-0 [RN]
4H-Thieno[3,2-e]-1,2,4-thiadiazin-3-amine, 6-chloro-N-(1-methylethyl)-, 1,1-dioxide [ACD/Index Name]
6-Chlor-N-isopropyl-4H-thieno[3,2-e][1,2,4]thiadiazin-3-amin-1,1-dioxid [German] [ACD/IUPAC Name]
6-chloro-N-(propan-2-yl)-4H-thieno[3,2-e][1,2,4]thiadiazin-3-amine 1,1-dioxide
6-Chloro-N-isopropyl-4H-thieno[3,2-e][1,2,4]thiadiazin-3-amine 1,1-dioxide [ACD/IUPAC Name]
NNC-55-0118
(2-Chloro-7,7-dioxo-4,7-dihydro-1,7λ*6*-dithia-4,6-diaza-inden-5-yl)-isopropyl-amine
6-chloro-3-isopropylamino-4H-thieno[3,2-e]-1,2,4-thiadiazine 1,1-dioxide
CHEMBL131971

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

JTC4A1H2CY [DBID]
UNII:JTC4A1H2CY [DBID]
UNII-JTC4A1H2CY [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 427.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.2±3.0 kJ/mol
Flash Point: 212.2±31.5 °C
Index of Refraction: 1.746
Molar Refractivity: 65.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 107 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 65.2±7.0 dyne/cm
Molar Volume: 160.9±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.37E-007 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):  1.358e+004
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23338 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -9.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4315
   Biowin2 (Non-Linear Model)     :   0.0477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3721  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2773  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1586
   Biowin6 (MITI Non-Linear Model):   0.0032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0134
 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):  3.16E-005 Pa (2.37E-007 mm Hg)
  Log Koa (Koawin est  ): 9.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0949 
       Octanol/air (Koa) model:  0.00212 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.774 
       Mackay model           :  0.884 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.3766 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.829 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1174
      Log Koc:  3.070 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.877E+008  hours   (1.199E+007 days)
    Half-Life from Model Lake : 3.139E+009  hours   (1.308E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000276        1.78         1000       
   Water     45.7            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 982 hr

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