ChemSpider 2D Image | (1S,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbohydrazide | C10H18N2O

(1S,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbohydrazide

  • Molecular FormulaC10H18N2O
  • Average mass182.263 Da
  • Monoisotopic mass182.141907 Da
  • ChemSpider ID1781009

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropancarbohydrazid [German] [ACD/IUPAC Name]
(1S,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropanecarbohydrazide [ACD/IUPAC Name]
(1S,3R)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropanecarbohydrazide [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, hydrazide, (1S,3R)- [ACD/Index Name]

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

ZINC03267882 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.9±22.3 °C
Index of Refraction: 1.557
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 21.01
ACD/KOC (pH 5.5): 307.40
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.11
ACD/KOC (pH 7.4): 308.78
Polar Surface Area: 55 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 171.1±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):  334.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000306 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):  1347
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.2473e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.018E-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:  -8.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4768
   Biowin2 (Non-Linear Model)     :   0.2137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5843  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4313  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1027
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1889
 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):  0.0408 Pa (0.000306 mm Hg)
  Log Koa (Koawin est  ): 9.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-005 
       Octanol/air (Koa) model:  0.00216 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00265 
       Mackay model           :  0.00585 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.2367 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.377 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00425 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  898.8
      Log Koc:  2.954 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.743 (BCF = 5.535)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.837E+006  hours   (1.599E+005 days)
    Half-Life from Model Lake : 4.186E+007  hours   (1.744E+006 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       0.00195         0.519        1000       
   Water     26              900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  0.087           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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