ChemSpider 2D Image | Allyxycarb | C16H22N2O2

Allyxycarb

  • Molecular FormulaC16H22N2O2
  • Average mass274.358 Da
  • Monoisotopic mass274.168121 Da
  • ChemSpider ID21446

More details:






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

229-002-1 [EINECS]
4-(DI-2-PROPENYLAMINO)-3,5-DIMETHYLPHENYL METHYLCARBAMATE
4-(Diallylamino)-3,5-dimethylphenyl methylcarbamate [ACD/IUPAC Name]
4-(Diallylamino)-3,5-dimethylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
4-Diallylamino-3,5-xylyl Methylcarbamate
6392-46-7 [RN]
Allyxycarb [BSI] [ISO]
Méthylcarbamate de 4-(di-2-propèn-1-ylamino)-3,5-diméthylphényle
Méthylcarbamate de 4-(diallylamino)-3,5-diméthylphényle [French] [ACD/IUPAC Name]
Phenol, 4-(di-2-propen-1-ylamino)-3,5-dimethyl-, methylcarbamate (ester) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

66S9S03B4N [DBID]
. [DBID]
A 546 [DBID]
AI3-27109 [DBID]
BAY 50282 [DBID]
BRN 2873224 [DBID]
Caswell No. 283A [DBID]
EPA Pesticide Chemical Code 283600 [DBID]
UNII:66S9S03B4N [DBID]
UNII-66S9S03B4N [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0921

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 378.3±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 182.6±27.9 °C
Index of Refraction: 1.546
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 291.17
ACD/KOC (pH 5.5): 1988.78
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 307.59
ACD/KOC (pH 7.4): 2100.92
Polar Surface Area: 42 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 37.8±3.0 dyne/cm
Molar Volume: 262.6±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) =  4.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.09E-005  (Modified Grain method)
    MP  (exp database):  67 deg C
    Subcooled liquid VP: 7.66E-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):  5.066
       log Kow used: 4.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.202E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.14  (KowWin est)
  Log Kaw used:  -7.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6005
   Biowin2 (Non-Linear Model)     :   0.2796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1416  (months      )
   Biowin4 (Primary Survey Model) :   3.2205  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0033
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6419
 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):  0.0102 Pa (7.66E-005 mm Hg)
  Log Koa (Koawin est  ): 11.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.0774 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.861 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.4177 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.331 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  344.8
      Log Koc:  2.538 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.002E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.193  years  
  Kb Half-Life at pH 7:      21.928  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.485 (BCF = 305.4)
       log Kow used: 4.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.064E+005  hours   (3.776E+004 days)
    Half-Life from Model Lake : 9.888E+006  hours   (4.12E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              36.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    36.46  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       0.00456         2.16         1000       
   Water     8.67            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  3.65            1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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