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Search term: 100551-63-1 (Found by synonym)
ChemSpider 2D Image | N,N'-Bis[(2S,3E)-3-(hydroxyimino)-2-butanyl]-2,2-dimethyl-1,3-propanediamine | C13H28N4O2

N,N'-Bis[(2S,3E)-3-(hydroxyimino)-2-butanyl]-2,2-dimethyl-1,3-propanediamine

  • Molecular FormulaC13H28N4O2
  • Average mass272.387 Da
  • Monoisotopic mass272.221222 Da
  • ChemSpider ID7830986

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

2-Butanone, 3,3'-[(2,2-dimethyl-1,3-propanediyl)diimino]bis-, dioxime, (2E,3S,2'E,3'S)- [ACD/Index Name]
N,N'-Bis[(2S,3E)-3-(hydroxyimino)-2-butanyl]-2,2-dimethyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N,N'-Bis[(2S,3E)-3-(hydroxyimino)-2-butanyl]-2,2-dimethyl-1,3-propanediamine [ACD/IUPAC Name]
N,N'-Bis[(2S,3E)-3-(hydroxyimino)-2-butanyl]-2,2-diméthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
(±)-(3RS,3'RS)-3,3'-((2,2-Dimethyltrimethylene)diimino)di-2-butanone (E,E)-dioxime
(3R)-3-[[3-[[(1R,2E)-2-hydroximino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime
(3R)-3-[[3-[[(1R,2E)-2-hydroxyimino-1-methylpropyl]amino]-2,2-dimethylpropyl]amino]butan-2-one oxime
(3R)-3-[[3-[[(1R,2E)-2-hydroxyimino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime
(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine
(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethyl-propyl]amino]butan-2-ylidene]hydroxylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01109 [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: 433.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±6.0 kJ/mol
Flash Point: 215.7±27.3 °C
Index of Refraction: 1.505
Molar Refractivity: 75.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): -2.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.31
Polar Surface Area: 89 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 33.9±7.0 dyne/cm
Molar Volume: 255.5±7.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-009  (Modified Grain method)
    Subcooled liquid VP: 6.67E-008 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):  212.1
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8069.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.127E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -14.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.275
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7416
   Biowin2 (Non-Linear Model)     :   0.4103
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4340  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0359
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0993
 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):  8.89E-006 Pa (6.67E-008 mm Hg)
  Log Koa (Koawin est  ): 16.275
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.337 
       Octanol/air (Koa) model:  4.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.7551 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.871E+004
      Log Koc:  4.769 

 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 = 1.033 (BCF = 10.78)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.183E+012  hours   (1.743E+011 days)
    Half-Life from Model Lake : 4.563E+013  hours   (1.901E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.46  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       3.01e-008       1.33         1000       
   Water     19              900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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