ChemSpider 2D Image | 4-(3-Amino-2,6-dichlorophenyl)-1,2,5-thiadiazol-3-yl methyl(propyl)carbamate | C13H14Cl2N4O2S

4-(3-Amino-2,6-dichlorophenyl)-1,2,5-thiadiazol-3-yl methyl(propyl)carbamate

  • Molecular FormulaC13H14Cl2N4O2S
  • Average mass361.247 Da
  • Monoisotopic mass360.021454 Da
  • ChemSpider ID411471

More details:

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

4-(3-Amino-2,6-dichlorophenyl)-1,2,5-thiadiazol-3-yl methyl(propyl)carbamate [ACD/IUPAC Name]
4-(3-Amino-2,6-dichlorphenyl)-1,2,5-thiadiazol-3-yl-methyl(propyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-methyl-N-propyl-, 4-(3-amino-2,6-dichlorophenyl)-1,2,5-thiadiazol-3-yl ester [ACD/Index Name]
Méthyl(propyl)carbamate de 4-(3-amino-2,6-dichlorophényl)-1,2,5-thiadiazol-3-yle [French] [ACD/IUPAC Name]
[4-(2,6-Dichloro-3-aminophenyl)(1,2,5-thiadiazol-3-yloxy)]-N-methyl-N-propylcarboxamide
N-Methyl-N-propyl [3-(3-amino-2,6-dichlorophenyl)-1,2,5-thiadiazol-4-yl] carbamate
RD4-2217

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

AIDS058224 [DBID]
AIDS-058224 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 479.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.6±28.7 °C
Index of Refraction: 1.621
Molar Refractivity: 88.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 184.71
ACD/KOC (pH 5.5): 1458.69
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 184.71
ACD/KOC (pH 7.4): 1458.70
Polar Surface Area: 110 Å2
Polarizability: 35.0±0.5 10-24cm3
Surface Tension: 59.0±3.0 dyne/cm
Molar Volume: 251.2±3.0 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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-009  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  18.38
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.81E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.724E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -11.555  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0565
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8060  (months      )
   Biowin4 (Primary Survey Model) :   3.0811  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4353
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5443
 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):  1.41E-005 Pa (1.06E-007 mm Hg)
  Log Koa (Koawin est  ): 14.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.212 
       Octanol/air (Koa) model:  66.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.885 
       Mackay model           :  0.944 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2941 E-12 cm3/molecule-sec
      Half-Life =     0.353 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.237 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1464
      Log Koc:  3.165 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.254E-006  L/mol-sec
  Kb Half-Life at pH 8:    6749.814  years  
  Kb Half-Life at pH 7: 6.750E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.518 (BCF = 32.93)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.81E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.634E+010  hours   (6.809E+008 days)
    Half-Life from Model Lake : 1.783E+011  hours   (7.428E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       4.31e-006       8.47         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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