ChemSpider 2D Image | Isopropyl 2-chloro-5-[(isopropoxycarbothioyl)amino]benzoate | C14H18ClNO3S

Isopropyl 2-chloro-5-[(isopropoxycarbothioyl)amino]benzoate

  • Molecular FormulaC14H18ClNO3S
  • Average mass315.816 Da
  • Monoisotopic mass315.069580 Da
  • ChemSpider ID2272070

More details:

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

Uniroyal JR
1-methyl ethyl 2-chloro-5-[[[(1-methylethoxy)thiooxo]methyl]amino]-benzoate
2-Chloro-5-[(isopropoxycarbonothioyl)amino]benzoate d'isopropyle [French] [ACD/IUPAC Name]
benzoic acid, 2-chloro-5-[[(1E)-mercapto(1-methylethoxy)methylene]amino]-, 1-methylethyl ester
Benzoic acid, 2-chloro-5-[[(1-methylethoxy)thioxomethyl]amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 2-chloro-5-[(isopropoxycarbonothioyl)amino]benzoate [ACD/IUPAC Name]
Isopropyl 2-chloro-5-[(isopropoxycarbothioyl)amino]benzoate
Isopropyl-2-chlor-5-[(isopropoxycarbonothioyl)amino]benzoat [German] [ACD/IUPAC Name]
propan-2-yl 2-chloro-5-{[(E)-(propan-2-yloxy)(sulfanyl)methylidene]amino}benzoate
09/09/6284
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS006468 [DBID]
AIDS-006468 [DBID]
NCI60_009486 [DBID]
NSC 629243 [DBID]
NSC629243 [DBID]
NSC-629243 [DBID]
NSC-D 629243 [DBID]
UC 38 [DBID]
UC-38 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 384.6±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.4±30.7 °C
Index of Refraction: 1.583
Molar Refractivity: 84.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1716.22
ACD/KOC (pH 5.5): 7192.91
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1716.18
ACD/KOC (pH 7.4): 7192.72
Polar Surface Area: 80 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 253.4±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) =  4.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 2.12E-005 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):  1.123
       log Kow used: 4.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.239 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.699E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.62  (KowWin est)
  Log Kaw used:  -6.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6685
   Biowin2 (Non-Linear Model)     :   0.8317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3882  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6493  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0040
   Biowin6 (MITI Non-Linear Model):   0.0240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3306
 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):  0.00283 Pa (2.12E-005 mm Hg)
  Log Koa (Koawin est  ): 11.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00106 
       Octanol/air (Koa) model:  0.027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0369 
       Mackay model           :  0.0783 
       Octanol/air (Koa) model:  0.683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.8569 E-12 cm3/molecule-sec
      Half-Life =     0.513 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0576 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.97
      Log Koc:  1.113 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.653E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.301  years  
  Kb Half-Life at pH 7:      33.014  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.858 (BCF = 720.6)
       log Kow used: 4.62 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.121E+005  hours   (4672 days)
    Half-Life from Model Lake : 1.223E+006  hours   (5.097E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              62.16  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    61.60  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       0.0552          12.3         1000       
   Water     10.3            900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  10.2            8.1e+003     0          
     Persistence Time: 1.87e+003 hr

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