ChemSpider 2D Image | PD 138142 | C25H35NO5S

PD 138142

  • Molecular FormulaC25H35NO5S
  • Average mass461.614 Da
  • Monoisotopic mass461.223602 Da
  • ChemSpider ID2291449

More details:






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

[(2,6-Diisopropylphénoxy)sulfonyl]carbamate de 2,6-diisopropylphényle [French] [ACD/IUPAC Name]
142642-31-7 [RN]
2,6-di(propan-2-yl)phenyl {[2,6-di(propan-2-yl)phenoxy]sulfonyl}carbamate
2,6-Diisopropylphenyl [(2,6-diisopropylphenoxy)sulfonyl]carbamate [ACD/IUPAC Name]
2,6-Diisopropylphenyl-[(2,6-diisopropylphenoxy)sulfonyl]carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-[[2,6-bis(1-methylethyl)phenoxy]sulfonyl]-, 2,6-bis(1-methylethyl)phenyl ester [ACD/Index Name]
PD 138142
((2,6-bis(1-methylethyl)phenoxy)sulfonyl)carbamic acid 2,6-bis(1-methylethyl)phenyl ester
((2,6-BIS(ISOPROPYL)PHENOXY)SULFONYL)CARBAMIC ACID 2,6-BIS(ISOPROPYL)PHENYL ESTER
2,6-Bis(1-methylethyl)phenyl[[2,6-Bis(1-methylethyl)phenoxy]sulfonyl]carbamate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.536
Molar Refractivity: 127.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 1281.66
ACD/KOC (pH 5.5): 1580.07
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 1271.91
ACD/KOC (pH 7.4): 1568.05
Polar Surface Area: 90 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 40.6±3.0 dyne/cm
Molar Volume: 409.1±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) =  7.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.18E-011  (Modified Grain method)
    Subcooled liquid VP: 3.4E-009 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):  0.0002308
       log Kow used: 7.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.737E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.89  (KowWin est)
  Log Kaw used:  -5.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7465
   Biowin2 (Non-Linear Model)     :   0.2248
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8796  (months      )
   Biowin4 (Primary Survey Model) :   2.9076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6476
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6985
 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):  4.53E-007 Pa (3.4E-009 mm Hg)
  Log Koa (Koawin est  ): 13.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9995 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.071E+005
      Log Koc:  5.610 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.436E+009  L/mol-sec
  Kb Half-Life at pH 8:       0.000  seconds
  Kb Half-Life at pH 7:       0.005  seconds

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.593 (BCF = 3920)
       log Kow used: 7.89 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.111E+004  hours   (1713 days)
    Half-Life from Model Lake : 4.487E+005  hours   (1.869E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0381          5.03         1000       
   Water     1.36            1.44e+003    1000       
   Soil      32.4            2.88e+003    1000       
   Sediment  66.2            1.3e+004     0          
     Persistence Time: 4.93e+003 hr




                    

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