ChemSpider 2D Image | 3,5-Dimethoxy-alpha,alpha-dimethylbenzyl carbazate | C12H18N2O4

3,5-Dimethoxy-α,α-dimethylbenzyl carbazate

  • Molecular FormulaC12H18N2O4
  • Average mass254.282 Da
  • Monoisotopic mass254.126663 Da
  • ChemSpider ID2080440

More details:

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

1-(3,5-dimethoxyphenyl)-1-methylethyl hydrazine-1-carboxylate
1-(3,5-dimethoxyphenyl)-1-methylethyl hydrazinecarboxylate
2-(3,5-Dimethoxyphenyl)-2-propanyl hydrazinecarboxylate [ACD/IUPAC Name]
2-(3,5-Dimethoxyphenyl)-2-propanyl-hydrazincarboxylat [German] [ACD/IUPAC Name]
2-(3,5-Dimethoxyphenyl)propan-2-yl hydrazinecarboxylate
254-477-7 [EINECS]
3,5-Dimethoxy-α,α-dimethylbenzyl carbazate
39508-00-4 [RN]
Hydrazinecarboxylate de 2-(3,5-diméthoxyphényl)-2-propanyle [French] [ACD/IUPAC Name]
Hydrazinecarboxylic acid, 1-(3,5-dimethoxyphenyl)-1-methylethyl ester [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2465007 [DBID]
75732_FLUKA [DBID]
Maybridge4_000671 [DBID]
ZINC00133464 [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: 428.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.8±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 66.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.39
ACD/LogD (pH 5.5): 1.13
ACD/BCF (pH 5.5): 4.23
ACD/KOC (pH 5.5): 97.65
ACD/LogD (pH 7.4): 1.13
ACD/BCF (pH 7.4): 4.24
ACD/KOC (pH 7.4): 97.87
Polar Surface Area: 83 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 220.1±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000153 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):  569.4
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38109 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.343E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -11.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.343
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7064
   Biowin2 (Non-Linear Model)     :   0.8976
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4817  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0670
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2533
 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):  0.0204 Pa (0.000153 mm Hg)
  Log Koa (Koawin est  ): 13.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000147 
       Octanol/air (Koa) model:  5.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00528 
       Mackay model           :  0.0116 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.6938 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00846 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  618.3
      Log Koc:  2.791 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.725E-002  L/mol-sec
  Kb Half-Life at pH 8:      82.486  days   
  Kb Half-Life at pH 7:       2.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.738 (BCF = 5.468)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.134E+010  hours   (4.727E+008 days)
    Half-Life from Model Lake : 1.238E+011  hours   (5.157E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       8.33e-007       1.25         1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.36e+003 hr

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