ChemSpider 2D Image | Nisobamate | C13H26N2O4

Nisobamate

  • Molecular FormulaC13H26N2O4
  • Average mass274.357 Da
  • Monoisotopic mass274.189270 Da
  • ChemSpider ID29460

More details:

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

2-(Hydroxymethyl)-2,3-dimethylpentyl Isopropylcarbamate Carbamate (Ester)
2-[(Carbamoyloxy)methyl]-2,3-dimethylpentyl isopropylcarbamate [ACD/IUPAC Name]
2-[(Carbamoyloxy)methyl]-2,3-dimethylpentyl-isopropylcarbamat [German] [ACD/IUPAC Name]
2-[[(Aminocarbonyl)oxy]methyl]-2,3-dimethylpentyl N-(1-methylethyl)carbamate
25269-04-9 [RN]
Carbamic acid, N-(1-methylethyl)-, 2-[[(aminocarbonyl)oxy]methyl]-2,3-dimethylpentyl ester [ACD/Index Name]
Isopropylcarbamate de 2-[(carbamoyloxy)méthyl]-2,3-diméthylpentyle [French] [ACD/IUPAC Name]
nisobamate [French] [INN]
Nisobamate [INN] [USAN]
Nisobamato [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2665 [DBID]
47OD817EW2 [DBID]
UNII:47OD817EW2 [DBID]
BRN 3054490 [DBID]
W 1015 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 429.5±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.6±24.0 °C
Index of Refraction: 1.465
Molar Refractivity: 72.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.07
ACD/KOC (pH 5.5): 378.64
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.07
ACD/KOC (pH 7.4): 378.63
Polar Surface Area: 91 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 263.4±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000776  (Modified Grain method)
    Subcooled liquid VP: 0.000991 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):  73.67
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  596.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.803E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -7.412  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5921
   Biowin2 (Non-Linear Model)     :   0.3563
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2873  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6857  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0745
   Biowin6 (MITI Non-Linear Model):   0.0487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1497
 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):  0.132 Pa (0.000991 mm Hg)
  Log Koa (Koawin est  ): 10.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.27E-005 
       Octanol/air (Koa) model:  0.00373 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000819 
       Mackay model           :  0.00181 
       Octanol/air (Koa) model:  0.23 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8989 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1202
      Log Koc:  3.080 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.095E-005  L/mol-sec
  Kb Half-Life at pH 8:     309.547  years  
  Kb Half-Life at pH 7:    3095.473  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.437 (BCF = 27.33)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  9.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.023E+006  hours   (4.262E+004 days)
    Half-Life from Model Lake : 1.116E+007  hours   (4.65E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0073          7.15         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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